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

C31H27ClF2N6O — CID 71076503

IUPAC[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)CC1
InChIInChI=1S/C31H27ClF2N6O/c1-35-20-11-13-40(14-12-20)30(41)18-5-8-21(9-6-18)38-31-37-16-19-7-10-22-23(28-25(33)3-2-4-26(28)34)15-27(32)36-17-24(22)29(19)39-31/h2-6,8-10,15-17,20,35H,7,11-14H2,1H3,(H,37,38,39)
InChIKeyOFOBVLVAPWTYEO-UHFFFAOYSA-N
MW573.05 g/mol
LogP5.88
Rot. Bonds5

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 71076503) has the molecular formula C31H27ClF2N6O and a molecular weight of 573.05 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID71076503
Molecular FormulaC31H27ClF2N6O
Molecular Weight573.05 g/mol
Exact Mass572.19
IUPAC Name[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)CC1
InChIInChI=1S/C31H27ClF2N6O/c1-35-20-11-13-40(14-12-20)30(41)18-5-8-21(9-6-18)38-31-37-16-19-7-10-22-23(28-25(33)3-2-4-26(28)34)15-27(32)36-17-24(22)29(19)39-31/h2-6,8-10,15-17,20,35H,7,11-14H2,1H3,(H,37,38,39)
InChIKeyOFOBVLVAPWTYEO-UHFFFAOYSA-N
XLogP5.88
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
CID 90455969
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 71076504
(3-amino-3-methylpyrrolidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]methanone
CID 71076617
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
CID 90463519
4-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]benzoyl]piperazine-2-carboxamide
CID 90460481
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 90460062
(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone
CID 71076459
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
CID 71078066
[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
CID 71076553
N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide
CID 154052725
[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;methane
CID 160695404
[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
CID 91437019

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone (CID 71076503) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)CC1.
What is the InChIKey of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is OFOBVLVAPWTYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O/c1-35-20-11-13-40(14-12-20)30(41)18-5-8-21(9-6-18)38-31-37-16-19-7-10-22-23(28-25(33)3-2-4-26(28)34)15-27(32)36-17-24(22)29(19)39-31/h2-6,8-10,15-17,20,35H,7,11-14H2,1H3,(H,37,38,39).
What are the key properties of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone?
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 573.05 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 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-i][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 71076503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).