[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane

C32H30Cl2F2N6O — CID 158859302

About [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane

[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane (PubChem CID 158859302) has the molecular formula C32H30Cl2F2N6O and a molecular weight of 623.54 g/mol. Its IUPAC name is [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane.

Molecular Properties

• Compound Name: [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane
• PubChem CID: 158859302
• Molecular Formula: C32H30Cl2F2N6O
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.18
• IUPAC Name: [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane
• SMILES: C.CN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2Cl)C1
• InChI: InChI=1S/C31H26Cl2F2N6O.CH4/c1-40(2)20-10-11-41(16-20)30(42)22-9-7-19(13-24(22)33)38-31-37-15-17-14-36-29(27-25(34)4-3-5-26(27)35)23-12-18(32)6-8-21(23)28(17)39-31;/h3-9,12-13,15,20H,10-11,14,16H2,1-2H3,(H,37,38,39);1H4
• InChIKey: JALMPPRRKQQTRC-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane?

The IUPAC name of [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane (CID 158859302) is [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane.

What is the SMILES notation for [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane?

The canonical SMILES for [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane is C.CN(C)C1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2Cl)C1.

What is the InChIKey of [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane?

The InChIKey is JALMPPRRKQQTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F2N6O.CH4/c1-40(2)20-10-11-41(16-20)30(42)22-9-7-19(13-24(22)33)38-31-37-15-17-14-36-29(27-25(34)4-3-5-26(27)35)23-12-18(32)6-8-21(23)28(17)39-31;/h3-9,12-13,15,20H,10-11,14,16H2,1-2H3,(H,37,38,39);1H4.

What are the key properties of [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane?

[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane has a molecular weight of 623.54 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;methane is sourced from PubChem (CID 158859302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).