1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone

C31H27ClFN5O — CID 161309860

IUPAC1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C31H27ClFN5O/c32-22-7-10-24-26(16-22)30(25-3-1-2-4-27(25)33)35-17-21-18-36-31(38-29(21)24)37-23-8-5-20(6-9-23)28(39)15-19-11-13-34-14-12-19/h1-10,16,18-19,34H,11-15,17H2,(H,36,37,38)
InChIKeyVISWMAKUZGDUBM-UHFFFAOYSA-N
MW540.04 g/mol
LogP6.60
Rot. Bonds6

About 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone

1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone (PubChem CID 161309860) has the molecular formula C31H27ClFN5O and a molecular weight of 540.04 g/mol. Its IUPAC name is 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
PubChem CID161309860
Molecular FormulaC31H27ClFN5O
Molecular Weight540.04 g/mol
Exact Mass539.19
IUPAC Name1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1
InChIInChI=1S/C31H27ClFN5O/c32-22-7-10-24-26(16-22)30(25-3-1-2-4-27(25)33)35-17-21-18-36-31(38-29(21)24)37-23-8-5-20(6-9-23)28(39)15-19-11-13-34-14-12-19/h1-10,16,18-19,34H,11-15,17H2,(H,36,37,38)
InChIKeyVISWMAKUZGDUBM-UHFFFAOYSA-N
XLogP6.60
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone 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

9-chloro-7-(2-fluorophenyl)-N-(4-piperazin-1-ylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 163635788
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-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 24738257
9-chloro-7-(2-fluorophenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine;methane
CID 159465156
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
[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
N-(2-aminoethyl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 146703268
2-[3-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 24738256
[4-[[9-fluoro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanediol
CID 155041355
(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
[4-(dimethylamino)piperidin-1-yl]-[4-[[7-(2-fluorophenyl)-9-(iodomethyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
CID 89339286
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 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone (CID 161309860) is 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)cc1.
What is the InChIKey of 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone?
The InChIKey is VISWMAKUZGDUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O/c32-22-7-10-24-26(16-22)30(25-3-1-2-4-27(25)33)35-17-21-18-36-31(38-29(21)24)37-23-8-5-20(6-9-23)28(39)15-19-11-13-34-14-12-19/h1-10,16,18-19,34H,11-15,17H2,(H,36,37,38).
What are the key properties of 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone?
1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone has a molecular weight of 540.04 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 161309860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).