[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone

C30H25Cl2FN6O — CID 71076553

IUPAC[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5ccccc5F)C3=CC4)cc2Cl)CCN1
InChIInChI=1S/C30H25Cl2FN6O/c1-17-16-39(11-10-34-17)29(40)22-9-7-19(12-25(22)31)37-30-36-14-18-6-8-20-23(21-4-2-3-5-26(21)33)13-27(32)35-15-24(20)28(18)38-30/h2-5,7-9,12-15,17,34H,6,10-11,16H2,1H3,(H,36,37,38)
InChIKeyJGJYQALMSAFXEF-UHFFFAOYSA-N
MW575.48 g/mol
LogP6.00
Rot. Bonds4

About [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone

[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 71076553) has the molecular formula C30H25Cl2FN6O and a molecular weight of 575.48 g/mol. Its IUPAC name is [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
PubChem CID71076553
Molecular FormulaC30H25Cl2FN6O
Molecular Weight575.48 g/mol
Exact Mass574.15
IUPAC Name[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5ccccc5F)C3=CC4)cc2Cl)CCN1
InChIInChI=1S/C30H25Cl2FN6O/c1-17-16-39(11-10-34-17)29(40)22-9-7-19(12-25(22)31)37-30-36-14-18-6-8-20-23(21-4-2-3-5-26(21)33)13-27(32)35-15-24(20)28(18)38-30/h2-5,7-9,12-15,17,34H,6,10-11,16H2,1H3,(H,36,37,38)
InChIKeyJGJYQALMSAFXEF-UHFFFAOYSA-N
XLogP6.00
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[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-[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)azetidin-1-yl]methanone
CID 90455969
[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]-N-methylbenzamide
CID 90463519
N-[N'-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]carbamimidoyl]cyclopropanecarboxamide
CID 154052725
(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]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 71076504
(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
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
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
[4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone
CID 90847623

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [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) is [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5ccccc5F)C3=CC4)cc2Cl)CCN1.
What is the InChIKey of [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is JGJYQALMSAFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6O/c1-17-16-39(11-10-34-17)29(40)22-9-7-19(12-25(22)31)37-30-36-14-18-6-8-20-23(21-4-2-3-5-26(21)33)13-27(32)35-15-24(20)28(18)38-30/h2-5,7-9,12-15,17,34H,6,10-11,16H2,1H3,(H,36,37,38).
What are the key properties of [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone?
[2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 575.48 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71076553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).