[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

C32H29ClF2N6O — CID 44545513

About [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

[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 44545513) has the molecular formula C32H29ClF2N6O and a molecular weight of 587.07 g/mol. Its IUPAC name is [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: [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: 44545513
• Molecular Formula: C32H29ClF2N6O
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.21
• IUPAC Name: [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)cc2)CC1
• InChI: InChI=1S/C32H29ClF2N6O/c1-32(36-2)12-14-41(15-13-32)30(42)19-6-9-22(10-7-19)39-31-38-18-20-17-37-29(27-25(34)4-3-5-26(27)35)24-16-21(33)8-11-23(24)28(20)40-31/h3-11,16,18,36H,12-15,17H2,1-2H3,(H,38,39,40)
• InChIKey: QWJSOMWZNWRRJK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 82.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [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 [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 44545513) is [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 [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 [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)cc2)CC1.

What is the InChIKey of [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 QWJSOMWZNWRRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N6O/c1-32(36-2)12-14-41(15-13-32)30(42)19-6-9-22(10-7-19)39-31-38-18-20-17-37-29(27-25(34)4-3-5-26(27)35)24-16-21(33)8-11-23(24)28(20)40-31/h3-11,16,18,36H,12-15,17H2,1-2H3,(H,38,39,40).

What are the key properties of [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?

[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 587.07 g/mol, XLogP of 6.38, 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-d][2]benzazepin-2-yl]amino]phenyl]-[4-methyl-4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 44545513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).