[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone

C29H23ClF2N6O — CID 90455969

IUPAC[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
SMILESCNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)C1
InChIInChI=1S/C29H23ClF2N6O/c1-33-19-14-38(15-19)28(39)16-5-8-18(9-6-16)36-29-35-12-17-7-10-20-21(26-23(31)3-2-4-24(26)32)11-25(30)34-13-22(20)27(17)37-29/h2-6,8-13,19,33H,7,14-15H2,1H3,(H,35,36,37)
InChIKeyNXNLDXIMCYYWSK-UHFFFAOYSA-N
MW544.99 g/mol
LogP5.10
Rot. Bonds5

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone (PubChem CID 90455969) has the molecular formula C29H23ClF2N6O and a molecular weight of 544.99 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-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]-[3-(methylamino)azetidin-1-yl]methanone
PubChem CID90455969
Molecular FormulaC29H23ClF2N6O
Molecular Weight544.99 g/mol
Exact Mass544.16
IUPAC Name[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
SMILESCNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)C1
InChIInChI=1S/C29H23ClF2N6O/c1-33-19-14-38(15-19)28(39)16-5-8-18(9-6-16)36-29-35-12-17-7-10-20-21(26-23(31)3-2-4-24(26)32)11-25(30)34-13-22(20)27(17)37-29/h2-6,8-13,19,33H,7,14-15H2,1H3,(H,35,36,37)
InChIKeyNXNLDXIMCYYWSK-UHFFFAOYSA-N
XLogP5.10
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 55.10
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]-[3-(methylamino)azetidin-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

[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)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 71076504
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]-N-methylbenzamide
CID 90463519
(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]-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-aminopiperidin-1-yl)-[4-[(9-chloro-7-pyridin-2-yl-5H-pyrimido[5,4-i][2]benzazepin-2-yl)amino]phenyl]methanone
CID 71076459
[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
[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
[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
CID 156686081

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]-[3-(methylamino)azetidin-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]-[3-(methylamino)azetidin-1-yl]methanone (CID 90455969) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-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]-[3-(methylamino)azetidin-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]-[3-(methylamino)azetidin-1-yl]methanone is CNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)C3=CN=C(Cl)C=C(c5c(F)cccc5F)C3=CC4)cc2)C1.
What is the InChIKey of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone?
The InChIKey is NXNLDXIMCYYWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF2N6O/c1-33-19-14-38(15-19)28(39)16-5-8-18(9-6-16)36-29-35-12-17-7-10-20-21(26-23(31)3-2-4-24(26)32)11-25(30)34-13-22(20)27(17)37-29/h2-6,8-13,19,33H,7,14-15H2,1H3,(H,35,36,37).
What are the key properties of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone?
[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone has a molecular weight of 544.99 g/mol, XLogP of 5.10, 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]-[3-(methylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 90455969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).