[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane

C33H35ClN6O2 — CID 160577645

IUPAC[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane
SMILESC.COc1ccccc1C1=NCc2cnc(Nc3ccc(C(=O)N4CC(C)NC(C)C4)cc3)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C32H31ClN6O2.CH4/c1-19-17-39(18-20(2)36-19)31(40)21-8-11-24(12-9-21)37-32-35-16-22-15-34-30(26-6-4-5-7-28(26)41-3)27-14-23(33)10-13-25(27)29(22)38-32;/h4-14,16,19-20,36H,15,17-18H2,1-3H3,(H,35,37,38);1H4
InChIKeyRBJBPAURYLLNBH-UHFFFAOYSA-N
MW583.14 g/mol
LogP6.36
Rot. Bonds5

About [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane

[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane (PubChem CID 160577645) has the molecular formula C33H35ClN6O2 and a molecular weight of 583.14 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane.

Molecular Properties

Compound Name[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane
PubChem CID160577645
Molecular FormulaC33H35ClN6O2
Molecular Weight583.14 g/mol
Exact Mass582.25
IUPAC Name[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane
SMILESC.COc1ccccc1C1=NCc2cnc(Nc3ccc(C(=O)N4CC(C)NC(C)C4)cc3)nc2-c2ccc(Cl)cc21
InChIInChI=1S/C32H31ClN6O2.CH4/c1-19-17-39(18-20(2)36-19)31(40)21-8-11-24(12-9-21)37-32-35-16-22-15-34-30(26-6-4-5-7-28(26)41-3)27-14-23(33)10-13-25(27)29(22)38-32;/h4-14,16,19-20,36H,15,17-18H2,1-3H3,(H,35,37,38);1H4
InChIKeyRBJBPAURYLLNBH-UHFFFAOYSA-N
XLogP6.36
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.14
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane with MolForge

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Related Compounds

[4-[[9-chloro-7-(6-fluorocyclohexa-1,3-dien-1-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 70823252
[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)azetidin-1-yl]methanone
CID 11505120
[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone;methane
CID 160542855
[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 90906135
(3-aminopyrrolidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]phenyl]methanone;methane
CID 158190780
(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(3-fluoro-2-pyridinyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone;methane
CID 161125450
1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
CID 161309860
4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-d][2]benzazepin-2-yl)amino]benzoic acid;methane
CID 160550806
N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 147431487
4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methylbenzoic acid
CID 134564958
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
CID 159753952
9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 58940686

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane?
The IUPAC name of [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane (CID 160577645) is [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane.
What is the SMILES notation for [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane?
The canonical SMILES for [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane is C.COc1ccccc1C1=NCc2cnc(Nc3ccc(C(=O)N4CC(C)NC(C)C4)cc3)nc2-c2ccc(Cl)cc21.
What is the InChIKey of [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane?
The InChIKey is RBJBPAURYLLNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O2.CH4/c1-19-17-39(18-20(2)36-19)31(40)21-8-11-24(12-9-21)37-32-35-16-22-15-34-30(26-6-4-5-7-28(26)41-3)27-14-23(33)10-13-25(27)29(22)38-32;/h4-14,16,19-20,36H,15,17-18H2,1-3H3,(H,35,37,38);1H4.
What are the key properties of [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane?
[4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane has a molecular weight of 583.14 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-chloro-7-(2-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone;methane is sourced from PubChem (CID 160577645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).