4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid

C26H23ClN6O3 — CID 171473354

About 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid

4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid (PubChem CID 171473354) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid
• PubChem CID: 171473354
• Molecular Formula: C26H23ClN6O3
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.15
• IUPAC Name: 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid
• SMILES: O=C(O)c1nc(NCc2cn3cc(C4CC4)ccc3n2)cc(NC(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)n1
• InChI: InChI=1S/C26H23ClN6O3/c27-17-3-1-2-15(8-17)19-9-20(19)25(34)32-22-10-21(30-24(31-22)26(35)36)28-11-18-13-33-12-16(14-4-5-14)6-7-23(33)29-18/h1-3,6-8,10,12-14,19-20H,4-5,9,11H2,(H,35,36)(H2,28,30,31,32,34)/t19-,20+/m1/s1
• InChIKey: COAVZULMCLQOBR-UXHICEINSA-N
• XLogP: 4.71
• TPSA: 121.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid?

The IUPAC name of 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid (CID 171473354) is 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid?

The canonical SMILES for 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid is O=C(O)c1nc(NCc2cn3cc(C4CC4)ccc3n2)cc(NC(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)n1.

What is the InChIKey of 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid?

The InChIKey is COAVZULMCLQOBR-UXHICEINSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c27-17-3-1-2-15(8-17)19-9-20(19)25(34)32-22-10-21(30-24(31-22)26(35)36)28-11-18-13-33-12-16(14-4-5-14)6-7-23(33)29-18/h1-3,6-8,10,12-14,19-20H,4-5,9,11H2,(H,35,36)(H2,28,30,31,32,34)/t19-,20+/m1/s1.

What are the key properties of 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid?

4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid has a molecular weight of 502.96 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S)-2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 171473354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).