[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone

C32H32ClFN6O2 — CID 90705867

About [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone (PubChem CID 90705867) has the molecular formula C32H32ClFN6O2 and a molecular weight of 587.10 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 90705867
• Molecular Formula: C32H32ClFN6O2
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.23
• IUPAC Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
• SMILES: CNC1CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3OC)CC4)cc2)C1
• InChI: InChI=1S/C32H32ClFN6O2/c1-35-24-5-4-15-39(19-24)31(41)20-8-11-23(12-9-20)37-32-36-18-21-14-16-40(30-26(34)6-3-7-28(30)42-2)27-17-22(33)10-13-25(27)29(21)38-32/h3,6-13,17-18,24,35H,4-5,14-16,19H2,1-2H3,(H,36,37,38)
• InChIKey: QQBACAJXJFHEJL-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?

The IUPAC name of [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone (CID 90705867) is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?

The canonical SMILES for [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone is CNC1CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3OC)CC4)cc2)C1.

What is the InChIKey of [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?

The InChIKey is QQBACAJXJFHEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN6O2/c1-35-24-5-4-15-39(19-24)31(41)20-8-11-23(12-9-20)37-32-36-18-21-14-16-40(30-26(34)6-3-7-28(30)42-2)27-17-22(33)10-13-25(27)29(21)38-32/h3,6-13,17-18,24,35H,4-5,14-16,19H2,1-2H3,(H,36,37,38).

What are the key properties of [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone?

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 587.10 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 90705867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).