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

C31H28ClFN6O2 — CID 11692668

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

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 11692668) has the molecular formula C31H28ClFN6O2 and a molecular weight of 571.06 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 11692668
• Molecular Formula: C31H28ClFN6O2
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.19
• IUPAC Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• SMILES: CNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2)C1
• InChI: InChI=1S/C31H28ClFN6O2/c1-34-22-12-13-39(17-22)30(40)18-6-9-21(10-7-18)37-31-36-16-19-15-35-29(27-25(33)4-3-5-26(27)41-2)24-14-20(32)8-11-23(24)28(19)38-31/h3-11,14,16,22,34H,12-13,15,17H2,1-2H3,(H,36,37,38)
• InChIKey: WOBYARIWHITLKA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 91.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 11692668) is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3c(F)cccc3OC)=NC4)cc2)C1.

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

The InChIKey is WOBYARIWHITLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O2/c1-34-22-12-13-39(17-22)30(40)18-6-9-21(10-7-18)37-31-36-16-19-15-35-29(27-25(33)4-3-5-26(27)41-2)24-14-20(32)8-11-23(24)28(19)38-31/h3-11,14,16,22,34H,12-13,15,17H2,1-2H3,(H,36,37,38).

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

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 571.06 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11692668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).