(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone

C29H26ClN7O — CID 71076459

IUPAC(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone
SMILESNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5ccccn5)C3=CC4)cc2)CC1
InChIInChI=1S/C29H26ClN7O/c30-26-15-23(25-3-1-2-12-32-25)22-9-6-19-16-34-29(36-27(19)24(22)17-33-26)35-21-7-4-18(5-8-21)28(38)37-13-10-20(31)11-14-37/h1-5,7-9,12,15-17,20H,6,10-11,13-14,31H2,(H,34,35,36)
InChIKeyGSRKHZMSFGASLM-UHFFFAOYSA-N
MW524.03 g/mol
LogP4.74
Rot. Bonds4

About (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone

(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone (PubChem CID 71076459) has the molecular formula C29H26ClN7O and a molecular weight of 524.03 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone
PubChem CID71076459
Molecular FormulaC29H26ClN7O
Molecular Weight524.03 g/mol
Exact Mass523.19
IUPAC Name(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone
SMILESNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5ccccn5)C3=CC4)cc2)CC1
InChIInChI=1S/C29H26ClN7O/c30-26-15-23(25-3-1-2-12-32-25)22-9-6-19-16-34-29(36-27(19)24(22)17-33-26)35-21-7-4-18(5-8-21)28(38)37-13-10-20(31)11-14-37/h1-5,7-9,12,15-17,20H,6,10-11,13-14,31H2,(H,34,35,36)
InChIKeyGSRKHZMSFGASLM-UHFFFAOYSA-N
XLogP4.74
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[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
(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-[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]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 71076504
(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
N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide
CID 154052725
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
CID 90463519
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
[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
(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
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

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone?
The IUPAC name of (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) is (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone.
What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone?
The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone is NC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5ccccn5)C3=CC4)cc2)CC1.
What is the InChIKey of (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone?
The InChIKey is GSRKHZMSFGASLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O/c30-26-15-23(25-3-1-2-12-32-25)22-9-6-19-16-34-29(36-27(19)24(22)17-33-26)35-21-7-4-18(5-8-21)28(38)37-13-10-20(31)11-14-37/h1-5,7-9,12,15-17,20H,6,10-11,13-14,31H2,(H,34,35,36).
What are the key properties of (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone?
(4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone has a molecular weight of 524.03 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone is sourced from PubChem (CID 71076459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).