[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone

C32H29ClF2N6O — CID 11706962

IUPAC[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)C1
InChIInChI=1S/C32H29ClF2N6O/c1-40(2)23-5-4-14-41(18-23)31(42)19-8-11-22(12-9-19)38-32-37-17-20-16-36-30(28-26(34)6-3-7-27(28)35)25-15-21(33)10-13-24(25)29(20)39-32/h3,6-13,15,17,23H,4-5,14,16,18H2,1-2H3,(H,37,38,39)
InChIKeyMGSGOFCZEMKUCR-UHFFFAOYSA-N
MW587.07 g/mol
LogP6.34
Rot. Bonds5

About [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 11706962) has the molecular formula C32H29ClF2N6O and a molecular weight of 587.07 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone
PubChem CID11706962
Molecular FormulaC32H29ClF2N6O
Molecular Weight587.07 g/mol
Exact Mass586.21
IUPAC Name[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)C1
InChIInChI=1S/C32H29ClF2N6O/c1-40(2)23-5-4-14-41(18-23)31(42)19-8-11-22(12-9-19)38-32-37-17-20-16-36-30(28-26(34)6-3-7-27(28)35)25-15-21(33)10-13-24(25)29(20)39-32/h3,6-13,15,17,23H,4-5,14,16,18H2,1-2H3,(H,37,38,39)
InChIKeyMGSGOFCZEMKUCR-UHFFFAOYSA-N
XLogP6.34
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.07
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide
CID 42628077
2-(5-Chloro-2-Methylphenyl)-1-Methyl-5-(2-{[4-(4-Methylpiperazin-1-Yl)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 76210601
CID 155521505
CID 155521505
CID 155559311
CID 155559311
4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
6-(2,6-dichlorophenyl)-8-methyl-2-(4-(4-methylpiperazine-1-carbonyl)phenylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 10006987
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 10007129
[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
CID 15950992
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-cyclopentylbenzamide
CID 56946694
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide
CID 66571195
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-N-phenyl-1H-pyrrole-3-carboxamide
CID 66571196

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone (CID 11706962) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)C1.
What is the InChIKey of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is MGSGOFCZEMKUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N6O/c1-40(2)23-5-4-14-41(18-23)31(42)19-8-11-22(12-9-19)38-32-37-17-20-16-36-30(28-26(34)6-3-7-27(28)35)25-15-21(33)10-13-24(25)29(20)39-32/h3,6-13,15,17,23H,4-5,14,16,18H2,1-2H3,(H,37,38,39).
What are the key properties of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone?
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 587.07 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 11706962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).