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

C31H28ClFN6O2 — CID 11527039

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

(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 11527039) has the molecular formula C31H28ClFN6O2 and a molecular weight of 571.06 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 11527039
• Molecular Formula: C31H28ClFN6O2
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.19
• IUPAC Name: (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)N4CCC(N)CC4)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C31H28ClFN6O2/c1-41-26-4-2-3-25(33)27(26)29-24-15-20(32)7-10-23(24)28-19(16-35-29)17-36-31(38-28)37-22-8-5-18(6-9-22)30(40)39-13-11-21(34)12-14-39/h2-10,15,17,21H,11-14,16,34H2,1H3,(H,36,37,38)
• InChIKey: GQKCTBSEWQDSQQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 105.73 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	571.06
LogP ≤ 5	5.60
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)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?

The IUPAC name of (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 11527039) is (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

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

The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is COc1cccc(F)c1C1=NCc2cnc(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)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone?

The InChIKey is GQKCTBSEWQDSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O2/c1-41-26-4-2-3-25(33)27(26)29-24-15-20(32)7-10-23(24)28-19(16-35-29)17-36-31(38-28)37-22-8-5-18(6-9-22)30(40)39-13-11-21(34)12-14-39/h2-10,15,17,21H,11-14,16,34H2,1H3,(H,36,37,38).

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

(4-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 571.06 g/mol, XLogP of 5.60, 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)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 11527039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).