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

C30H26ClFN6O2 — CID 11555845

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

(3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (PubChem CID 11555845) has the molecular formula C30H26ClFN6O2 and a molecular weight of 557.03 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: (3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• PubChem CID: 11555845
• Molecular Formula: C30H26ClFN6O2
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.18
• IUPAC Name: (3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone
• SMILES: COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)N4CCC(N)C4)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C30H26ClFN6O2/c1-40-25-4-2-3-24(32)26(25)28-23-13-19(31)7-10-22(23)27-18(14-34-28)15-35-30(37-27)36-21-8-5-17(6-9-21)29(39)38-12-11-20(33)16-38/h2-10,13,15,20H,11-12,14,16,33H2,1H3,(H,35,36,37)
• InChIKey: MRBHGHQGGUMGKT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 105.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone (CID 11555845) is (3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone.

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

The canonical SMILES for (3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)N4CCC(N)C4)cc3)nc2-c2ccc(Cl)cc21.

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

The InChIKey is MRBHGHQGGUMGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O2/c1-40-25-4-2-3-24(32)26(25)28-23-13-19(31)7-10-22(23)27-18(14-34-28)15-35-30(37-27)36-21-8-5-17(6-9-21)29(39)38-12-11-20(33)16-38/h2-10,13,15,20H,11-12,14,16,33H2,1H3,(H,35,36,37).

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

(3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone has a molecular weight of 557.03 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-aminopyrrolidin-1-yl)-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 11555845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).