pan-HER-IN-2

CAT: 0607-BA3217-5Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0607-BA3217-5Size:5 mg

Selected

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

Quick Request Actions

CAS Number

1639040-95-1

Form

A solid

Molecular Formula

C19H15BrClN5O

Molecular Weight

444.71

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

pan-HER-IN-2

CAS Number	1639040-95-1
PubChem CID	153253814
IUPAC Name	N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide
Molecular Formula	C19H15BrClN5O
Molecular Weight	444.7
XLogP	3.9
Topological Polar Surface Area	82.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	526

SMILES

C1=CC2=C(C=C1NC3=NC=NC4=C3C=C(C=C4)NC(=O)CCCl)C(=CN2)Br

InChI

InChI=1S/C19H15BrClN5O/c20-15-9-22-16-3-2-12(7-13(15)16)26-19-14-8-11(25-18(27)5-6-21)1-4-17(14)23-10-24-19/h1-4,7-10,22H,5-6H2,(H,25,27)(H,23,24,26)

InChIKey

WTWFBKFNVCFROY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1639040-95-1

CID: 153253814

Formula: C19H15BrClN5O

MW: 444.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	444.7
XLogP3	3.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	443.01485
Monoisotopic Mass	443.01485
Topological Polar Surface Area	82.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	526
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