1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

C27H29N5O4 — CID 71198434

About 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (PubChem CID 71198434) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• PubChem CID: 71198434
• Molecular Formula: C27H29N5O4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cc5ncncc5o4)cc3)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C27H29N5O4/c1-16(2)32(26(33)19-6-4-17(3)5-7-19)25-21(27(34)35)14-31(30-25)20-10-8-18(9-11-20)23-12-22-24(36-23)13-28-15-29-22/h8-17,19H,4-7H2,1-3H3,(H,34,35)
• InChIKey: BJOQYLBFJOJMFV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The IUPAC name of 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (CID 71198434) is 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4cc5ncncc5o4)cc3)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

The InChIKey is BJOQYLBFJOJMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16(2)32(26(33)19-6-4-17(3)5-7-19)25-21(27(34)35)14-31(30-25)20-10-8-18(9-11-20)23-12-22-24(36-23)13-28-15-29-22/h8-17,19H,4-7H2,1-3H3,(H,34,35).

What are the key properties of 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?

1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 71198434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).