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

C32H28Cl2F2N6O — CID 44545583

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

[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone (PubChem CID 44545583) has the molecular formula C32H28Cl2F2N6O and a molecular weight of 621.52 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]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 44545583
• Molecular Formula: C32H28Cl2F2N6O
• Molecular Weight: 621.52 g/mol
• Exact Mass: 620.17
• IUPAC Name: [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
• SMILES: CNC1(C)CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2Cl)CC1
• InChI: InChI=1S/C32H28Cl2F2N6O/c1-32(37-2)10-12-42(13-11-32)30(43)22-9-7-20(15-24(22)34)40-31-39-17-18-16-38-29(27-25(35)4-3-5-26(27)36)23-14-19(33)6-8-21(23)28(18)41-31/h3-9,14-15,17,37H,10-13,16H2,1-2H3,(H,39,40,41)
• InChIKey: SFVRQKXBKPAICR-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 82.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.52
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
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]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?

The IUPAC name of [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone (CID 44545583) is [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone.

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]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?

The canonical SMILES for [2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone is CNC1(C)CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2Cl)CC1.

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]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?

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

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]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone?

[2-chloro-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 621.52 g/mol, XLogP of 7.04, 5 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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 44545583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).