4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide

C26H31ClN8O5 — CID 70373088

About 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide

4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide (PubChem CID 70373088) has the molecular formula C26H31ClN8O5 and a molecular weight of 571.04 g/mol. Its IUPAC name is 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
• PubChem CID: 70373088
• Molecular Formula: C26H31ClN8O5
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.21
• IUPAC Name: 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
• SMILES: Nc1nc(CC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O
• InChI: InChI=1S/C26H31ClN8O5/c27-14-1-3-16(4-2-14)31-26(39)34-9-7-13(8-10-34)11-17-32-22(28)18-23(33-17)35(12-29-18)25-20(37)19(36)21(40-25)24(38)30-15-5-6-15/h1-4,12-13,15,19-21,25,36-37H,5-11H2,(H,30,38)(H,31,39)(H2,28,32,33)/t19?,20?,21-,25+/m0/s1
• InChIKey: KAMURDBTMIILSI-DOTFVUQSSA-N
• XLogP: 1.45
• TPSA: 180.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide (CID 70373088) is 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide is Nc1nc(CC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O.

What is the InChIKey of 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?

The InChIKey is KAMURDBTMIILSI-DOTFVUQSSA-N. The full InChI is InChI=1S/C26H31ClN8O5/c27-14-1-3-16(4-2-14)31-26(39)34-9-7-13(8-10-34)11-17-32-22(28)18-23(33-17)35(12-29-18)25-20(37)19(36)21(40-25)24(38)30-15-5-6-15/h1-4,12-13,15,19-21,25,36-37H,5-11H2,(H,30,38)(H,31,39)(H2,28,32,33)/t19?,20?,21-,25+/m0/s1.

What are the key properties of 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide?

4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide has a molecular weight of 571.04 g/mol, XLogP of 1.45, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-N-(4-chlorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 70373088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).