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

C29H25ClF2N6O — CID 91437019

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone (PubChem CID 91437019) has the molecular formula C29H25ClF2N6O and a molecular weight of 547.01 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-(methylamino)azetidin-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-(methylamino)azetidin-1-yl]methanone
• PubChem CID: 91437019
• Molecular Formula: C29H25ClF2N6O
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.17
• IUPAC Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
• SMILES: CNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)cc2)C1
• InChI: InChI=1S/C29H25ClF2N6O/c1-33-21-15-37(16-21)28(39)17-5-8-20(9-6-17)35-29-34-14-18-11-12-38(27-23(31)3-2-4-24(27)32)25-13-19(30)7-10-22(25)26(18)36-29/h2-10,13-14,21,33H,11-12,15-16H2,1H3,(H,34,35,36)
• InChIKey: HSMNQEGLBXJFNN-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	5.56
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-(methylamino)azetidin-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-(methylamino)azetidin-1-yl]methanone (CID 91437019) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-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-(methylamino)azetidin-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-(methylamino)azetidin-1-yl]methanone is CNC1CN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3N(c3c(F)cccc3F)CC4)cc2)C1.

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-(methylamino)azetidin-1-yl]methanone?

The InChIKey is HSMNQEGLBXJFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N6O/c1-33-21-15-37(16-21)28(39)17-5-8-20(9-6-17)35-29-34-14-18-11-12-38(27-23(31)3-2-4-24(27)32)25-13-19(30)7-10-22(25)26(18)36-29/h2-10,13-14,21,33H,11-12,15-16H2,1H3,(H,34,35,36).

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-(methylamino)azetidin-1-yl]methanone?

[4-[[9-chloro-7-(2,6-difluorophenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone has a molecular weight of 547.01 g/mol, XLogP of 5.56, 5 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-(methylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 91437019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).