4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

C32H28FN5O4 — CID 71095986

About 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 71095986) has the molecular formula C32H28FN5O4 and a molecular weight of 565.61 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
• PubChem CID: 71095986
• Molecular Formula: C32H28FN5O4
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
• SMILES: COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cccn4C)cc2C(C2=C(F)C=CCC2OC)=NC3)ccc1C(=O)O
• InChI: InChI=1S/C32H28FN5O4/c1-38-13-5-7-25(38)18-9-11-21-23(14-18)30(28-24(33)6-4-8-26(28)41-2)34-16-19-17-35-32(37-29(19)21)36-20-10-12-22(31(39)40)27(15-20)42-3/h4-7,9-15,17,26H,8,16H2,1-3H3,(H,39,40)(H,35,36,37)
• InChIKey: PSWLDTDCKQEBLX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The IUPAC name of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 71095986) is 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The canonical SMILES for 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)-c2ccc(-c4cccn4C)cc2C(C2=C(F)C=CCC2OC)=NC3)ccc1C(=O)O.

What is the InChIKey of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The InChIKey is PSWLDTDCKQEBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4/c1-38-13-5-7-25(38)18-9-11-21-23(14-18)30(28-24(33)6-4-8-26(28)41-2)34-16-19-17-35-32(37-29(19)21)36-20-10-12-22(31(39)40)27(15-20)42-3/h4-7,9-15,17,26H,8,16H2,1-3H3,(H,39,40)(H,35,36,37).

What are the key properties of 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 565.61 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)-9-(1-methylpyrrol-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 71095986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).