XMD 17-109 2mg

CAT: 0628-A14090-2Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0628-A14090-2Size:2 mg

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CAS Number

1435488-37-1

Chemical Information

Xmd17-109

CAS Number	1435488-37-1
PubChem CID	71604307
IUPAC Name	11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
Molecular Formula	C36H46N8O3
Molecular Weight	638.8
XLogP	4.7
Topological Polar Surface Area	97.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	47
Formal Charge	0
Complexity	1060

SMILES

CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7

InChI

InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)

InChIKey

XVBGRTMNFNMINE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1435488-37-1

CID: 71604307

Formula: C36H46N8O3

MW: 638.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	638.8
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	638.36928736
Monoisotopic Mass	638.36928736
Topological Polar Surface Area	97.4 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1060
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

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XMD 17-109 2mg

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