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

C30H27ClF2N6O — CID 91130103

About (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone

(3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 91130103) has the molecular formula C30H27ClF2N6O and a molecular weight of 561.04 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 91130103
• Molecular Formula: C30H27ClF2N6O
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.19
• IUPAC Name: (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: NC1CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)cc2)C1
• InChI: InChI=1S/C30H27ClF2N6O/c31-20-8-11-23-26(15-20)39(28-24(32)4-1-5-25(28)33)14-12-19-16-35-30(37-27(19)23)36-22-9-6-18(7-10-22)29(40)38-13-2-3-21(34)17-38/h1,4-11,15-16,21H,2-3,12-14,17,34H2,(H,35,36,37)
• InChIKey: YCMMEELEKNIVPV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone (CID 91130103) is (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone.

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

The canonical SMILES for (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone is NC1CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)cc2)C1.

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

The InChIKey is YCMMEELEKNIVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N6O/c31-20-8-11-23-26(15-20)39(28-24(32)4-1-5-25(28)33)14-12-19-16-35-30(37-27(19)23)36-22-9-6-18(7-10-22)29(40)38-13-2-3-21(34)17-38/h1,4-11,15-16,21H,2-3,12-14,17,34H2,(H,35,36,37).

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

(3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 561.04 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminopiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 91130103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).