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

C33H32Cl2F2N6O — CID 157456213

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

[2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane (PubChem CID 157456213) has the molecular formula C33H32Cl2F2N6O and a molecular weight of 637.56 g/mol. Its IUPAC name is [2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane.

Molecular Properties

• Compound Name: [2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane
• PubChem CID: 157456213
• Molecular Formula: C33H32Cl2F2N6O
• Molecular Weight: 637.56 g/mol
• Exact Mass: 636.20
• IUPAC Name: [2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane
• SMILES: C.CN(C)C1CCN(C(=O)c2cc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)ccc2Cl)CC1
• InChI: InChI=1S/C32H28Cl2F2N6O.CH4/c1-41(2)21-10-12-42(13-11-21)31(43)24-15-20(7-9-25(24)34)39-32-38-17-18-16-37-30(28-26(35)4-3-5-27(28)36)23-14-19(33)6-8-22(23)29(18)40-32;/h3-9,14-15,17,21H,10-13,16H2,1-2H3,(H,38,39,40);1H4
• InChIKey: BTJRKJKVHCCSGN-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane (CID 157456213) is [2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane.

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

The canonical SMILES for [2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane is C.CN(C)C1CCN(C(=O)c2cc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)ccc2Cl)CC1.

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

The InChIKey is BTJRKJKVHCCSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F2N6O.CH4/c1-41(2)21-10-12-42(13-11-21)31(43)24-15-20(7-9-25(24)34)39-32-38-17-18-16-37-30(28-26(35)4-3-5-27(28)36)23-14-19(33)6-8-22(23)29(18)40-32;/h3-9,14-15,17,21H,10-13,16H2,1-2H3,(H,38,39,40);1H4.

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

[2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane has a molecular weight of 637.56 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone;methane is sourced from PubChem (CID 157456213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).