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

C31H30ClFN6O2 — CID 90788816

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

(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 90788816) has the molecular formula C31H30ClFN6O2 and a molecular weight of 573.07 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 90788816
• Molecular Formula: C31H30ClFN6O2
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.21
• IUPAC Name: (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: COc1cccc(F)c1N1CCc2cnc(Nc3ccc(C(=O)N4CCC(N)CC4)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C31H30ClFN6O2/c1-41-27-4-2-3-25(33)29(27)39-16-11-20-18-35-31(37-28(20)24-10-7-21(32)17-26(24)39)36-23-8-5-19(6-9-23)30(40)38-14-12-22(34)13-15-38/h2-10,17-18,22H,11-16,34H2,1H3,(H,35,36,37)
• InChIKey: WPCUEBAOICPXJM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone (CID 90788816) is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone.

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

The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone is COc1cccc(F)c1N1CCc2cnc(Nc3ccc(C(=O)N4CCC(N)CC4)cc3)nc2-c2ccc(Cl)cc21.

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

The InChIKey is WPCUEBAOICPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O2/c1-41-27-4-2-3-25(33)29(27)39-16-11-20-18-35-31(37-28(20)24-10-7-21(32)17-26(24)39)36-23-8-5-19(6-9-23)30(40)38-14-12-22(34)13-15-38/h2-10,17-18,22H,11-16,34H2,1H3,(H,35,36,37).

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

(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 573.07 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 90788816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).