[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C33H29ClF2N6O — CID 71076504

About [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 71076504) has the molecular formula C33H29ClF2N6O and a molecular weight of 599.09 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 71076504
• Molecular Formula: C33H29ClF2N6O
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.21
• IUPAC Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: CNC1CC2CCC(C1)N2C(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1
• InChI: InChI=1S/C33H29ClF2N6O/c1-37-21-13-22-10-11-23(14-21)42(22)32(43)18-5-8-20(9-6-18)40-33-39-16-19-7-12-24-25(30-27(35)3-2-4-28(30)36)15-29(34)38-17-26(24)31(19)41-33/h2-6,8-9,12,15-17,21-23,37H,7,10-11,13-14H2,1H3,(H,39,40,41)
• InChIKey: MGZMXTOKCDNUBJ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 82.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	6.41
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)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 71076504) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CNC1CC2CCC(C1)N2C(=O)c1ccc(Nc2ncc3c(n2)C2=CN=C(Cl)C=C(c4c(F)cccc4F)C2=CC3)cc1.

What is the InChIKey of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is MGZMXTOKCDNUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF2N6O/c1-37-21-13-22-10-11-23(14-21)42(22)32(43)18-5-8-20(9-6-18)40-33-39-16-19-7-12-24-25(30-27(35)3-2-4-28(30)36)15-29(34)38-17-26(24)31(19)41-33/h2-6,8-9,12,15-17,21-23,37H,7,10-11,13-14H2,1H3,(H,39,40,41).

What are the key properties of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone?

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 599.09 g/mol, XLogP of 6.41, 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)-5H-pyrimido[5,4-i][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 71076504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).