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

C32H31ClF2N6O — CID 159753952

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane (PubChem CID 159753952) has the molecular formula C32H31ClF2N6O and a molecular weight of 589.09 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
• PubChem CID: 159753952
• Molecular Formula: C32H31ClF2N6O
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.22
• IUPAC Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane
• SMILES: C.CNC1(C)CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)C1
• InChI: InChI=1S/C31H27ClF2N6O.CH4/c1-31(35-2)12-13-40(17-31)29(41)18-6-9-21(10-7-18)38-30-37-16-19-15-36-28(26-24(33)4-3-5-25(26)34)23-14-20(32)8-11-22(23)27(19)39-30;/h3-11,14,16,35H,12-13,15,17H2,1-2H3,(H,37,38,39);1H4
• InChIKey: NDZWTERDBVISCF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 82.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	6.63
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-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane?

The IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane (CID 159753952) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane.

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

The canonical SMILES for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane is C.CNC1(C)CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3F)=NC4)cc2)C1.

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

The InChIKey is NDZWTERDBVISCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O.CH4/c1-31(35-2)12-13-40(17-31)29(41)18-6-9-21(10-7-18)38-30-37-16-19-15-36-28(26-24(33)4-3-5-25(26)34)23-14-20(32)8-11-22(23)27(19)39-30;/h3-11,14,16,35H,12-13,15,17H2,1-2H3,(H,37,38,39);1H4.

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane has a molecular weight of 589.09 g/mol, XLogP of 6.63, 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-d][2]benzazepin-2-yl]amino]phenyl]-[3-methyl-3-(methylamino)pyrrolidin-1-yl]methanone;methane is sourced from PubChem (CID 159753952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).