1954U89

CAT: 0013-GTR19274219-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19274219-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

1954U89 is a potent, lipophilic dihydrofolate reductase (DHFR) inhibitor with oral bioavailability. It exhibits anticancer properties.

CAS Number

150057-49-1

Smiles

N=1C (=NC=2C=CC3=C (C=C (N3C (CC) CC) C) C2C1N) N

Molecular Formula

C16H21N5

Molecular Weight

283.38

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

1954U89

structure given in first source

CAS Number	150057-49-1
PubChem CID	177894
IUPAC Name	8-methyl-7-pentan-3-ylpyrrolo[3,2-f]quinazoline-1,3-diamine
Molecular Formula	C16H21N5
Molecular Weight	283.37
XLogP	3.1
Topological Polar Surface Area	82.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	359

SMILES

CCC(CC)N1C(=CC2=C1C=CC3=C2C(=NC(=N3)N)N)C

InChI

InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)

InChIKey

YBHNZQJIFKDDHM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 150057-49-1

CID: 177894

Formula: C16H21N5

MW: 283.37

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	283.37
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	283.17969569
Monoisotopic Mass	283.17969569
Topological Polar Surface Area	82.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-160254	1954U89