[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C31H30ClFN6O2 — CID 90782750

About [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 90782750) has the molecular formula C31H30ClFN6O2 and a molecular weight of 573.07 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 90782750
• Molecular Formula: C31H30ClFN6O2
• Molecular Weight: 573.07 g/mol
• Exact Mass: 572.21
• IUPAC Name: [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: COc1cccc(F)c1N1CCc2cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C31H30ClFN6O2/c1-37-14-16-38(17-15-37)30(40)20-6-9-23(10-7-20)35-31-34-19-21-12-13-39(29-25(33)4-3-5-27(29)41-2)26-18-22(32)8-11-24(26)28(21)36-31/h3-11,18-19H,12-17H2,1-2H3,(H,34,35,36)
• InChIKey: IFEBUNOBDYKFTE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.07
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 90782750) is [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(F)c1N1CCc2cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc2-c2ccc(Cl)cc21.

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

The InChIKey is IFEBUNOBDYKFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O2/c1-37-14-16-38(17-15-37)30(40)20-6-9-23(10-7-20)35-31-34-19-21-12-13-39(29-25(33)4-3-5-27(29)41-2)26-18-22(32)8-11-24(26)28(21)36-31/h3-11,18-19H,12-17H2,1-2H3,(H,34,35,36).

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

[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 573.07 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 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)-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 90782750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).