6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid

C29H33ClFN5O5 — CID 68647229

About 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid

6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid (PubChem CID 68647229) has the molecular formula C29H33ClFN5O5 and a molecular weight of 586.06 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid
• PubChem CID: 68647229
• Molecular Formula: C29H33ClFN5O5
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.22
• IUPAC Name: 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid
• SMILES: COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2c(c1)N(C(=O)OC(C)(C)C)C(C)(C(=O)O)C2
• InChI: InChI=1S/C29H33ClFN5O5/c1-28(2,3)41-27(39)36-23-13-17(7-8-18(23)15-29(36,4)25(37)38)20-16-33-26(35-24(20)32-11-6-12-40-5)34-19-9-10-22(31)21(30)14-19/h7-10,13-14,16H,6,11-12,15H2,1-5H3,(H,37,38)(H2,32,33,34,35)
• InChIKey: DGLJEQRKEREVEV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid?

The IUPAC name of 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid (CID 68647229) is 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid.

What is the SMILES notation for 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid?

The canonical SMILES for 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid is COCCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc2c(c1)N(C(=O)OC(C)(C)C)C(C)(C(=O)O)C2.

What is the InChIKey of 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid?

The InChIKey is DGLJEQRKEREVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O5/c1-28(2,3)41-27(39)36-23-13-17(7-8-18(23)15-29(36,4)25(37)38)20-16-33-26(35-24(20)32-11-6-12-40-5)34-19-9-10-22(31)21(30)14-19/h7-10,13-14,16H,6,11-12,15H2,1-5H3,(H,37,38)(H2,32,33,34,35).

What are the key properties of 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid?

6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid has a molecular weight of 586.06 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-fluoroanilino)-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3H-indole-2-carboxylic acid is sourced from PubChem (CID 68647229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).