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

C33H34ClFN6O2 — CID 90701891

About [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-methyl-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-methyl-3-(methylamino)piperidin-1-yl]methanone (PubChem CID 90701891) has the molecular formula C33H34ClFN6O2 and a molecular weight of 601.13 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-methyl-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-methyl-3-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 90701891
• Molecular Formula: C33H34ClFN6O2
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.24
• IUPAC Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)piperidin-1-yl]methanone
• SMILES: CNC1(C)CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3OC)CC4)cc2)C1
• InChI: InChI=1S/C33H34ClFN6O2/c1-33(36-2)15-5-16-40(20-33)31(42)21-8-11-24(12-9-21)38-32-37-19-22-14-17-41(30-26(35)6-4-7-28(30)43-3)27-18-23(34)10-13-25(27)29(22)39-32/h4,6-13,18-19,36H,5,14-17,20H2,1-3H3,(H,37,38,39)
• InChIKey: OAJBMCHZAQCRSZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	6.60
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-methyl-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-methyl-3-(methylamino)piperidin-1-yl]methanone (CID 90701891) is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-methyl-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-methyl-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-methyl-3-(methylamino)piperidin-1-yl]methanone is CNC1(C)CCCN(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-methyl-3-(methylamino)piperidin-1-yl]methanone?

The InChIKey is OAJBMCHZAQCRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O2/c1-33(36-2)15-5-16-40(20-33)31(42)21-8-11-24(12-9-21)38-32-37-19-22-14-17-41(30-26(35)6-4-7-28(30)43-3)27-18-23(34)10-13-25(27)29(22)39-32/h4,6-13,18-19,36H,5,14-17,20H2,1-3H3,(H,37,38,39).

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-methyl-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-methyl-3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 601.13 g/mol, XLogP of 6.60, 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-methyl-3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 90701891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).