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

C31H29ClF2N6O — CID 90906135

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 90906135) has the molecular formula C31H29ClF2N6O and a molecular weight of 575.06 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 90906135
• Molecular Formula: C31H29ClF2N6O
• Molecular Weight: 575.06 g/mol
• Exact Mass: 574.21
• IUPAC Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)cc2)CC(C)N1
• InChI: InChI=1S/C31H29ClF2N6O/c1-18-16-39(17-19(2)36-18)30(41)20-6-9-23(10-7-20)37-31-35-15-21-12-13-40(29-25(33)4-3-5-26(29)34)27-14-22(32)8-11-24(27)28(21)38-31/h3-11,14-15,18-19,36H,12-13,16-17H2,1-2H3,(H,35,37,38)
• InChIKey: JRWVUWHKNVCWDX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 73.39 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	575.06
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 90906135) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)cc2)CC(C)N1.

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

The InChIKey is JRWVUWHKNVCWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N6O/c1-18-16-39(17-19(2)36-18)30(41)20-6-9-23(10-7-20)37-31-35-15-21-12-13-40(29-25(33)4-3-5-26(29)34)27-14-22(32)8-11-24(27)28(21)38-31/h3-11,14-15,18-19,36H,12-13,16-17H2,1-2H3,(H,35,37,38).

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 575.06 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 90906135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).