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

C31H27ClF2N6O — CID 143138036

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

(3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 143138036) has the molecular formula C31H27ClF2N6O and a molecular weight of 573.05 g/mol. Its IUPAC name is (3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 143138036
• Molecular Formula: C31H27ClF2N6O
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.19
• IUPAC Name: (3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: CC1(N)CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)C1
• InChI: InChI=1S/C31H27ClF2N6O/c1-31(35)12-3-13-40(17-31)29(41)18-6-9-21(10-7-18)38-30-37-16-19-15-36-28(26-24(33)4-2-5-25(26)34)23-14-20(32)8-11-22(23)27(19)39-30/h2,4-11,14,16H,3,12-13,15,17,35H2,1H3,(H,37,38,39)
• InChIKey: ARYNZHKUDIGSBO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 96.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 143138036) is (3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

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

The canonical SMILES for (3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is CC1(N)CCCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)C1.

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

The InChIKey is ARYNZHKUDIGSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O/c1-31(35)12-3-13-40(17-31)29(41)18-6-9-21(10-7-18)38-30-37-16-19-15-36-28(26-24(33)4-2-5-25(26)34)23-14-20(32)8-11-22(23)27(19)39-30/h2,4-11,14,16H,3,12-13,15,17,35H2,1H3,(H,37,38,39).

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

(3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 573.05 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-3-methylpiperidin-1-yl)-[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 143138036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).