N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C29H31N9O4 — CID 66645777

About N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 66645777) has the molecular formula C29H31N9O4 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
• PubChem CID: 66645777
• Molecular Formula: C29H31N9O4
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
• SMILES: Nc1ccn(-c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)n1
• InChI: InChI=1S/C29H31N9O4/c30-22-11-12-38(36-22)29-34-27(31-14-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18)24-28(35-29)37(16-32-24)21-13-20(25(41)26(21)42)33-23(40)15-39/h1-12,16,19-21,25-26,39,41-42H,13-15H2,(H2,30,36)(H,33,40)(H,31,34,35)/t20-,21+,25+,26-/m0/s1
• InChIKey: VDXYRAOXJUIRBZ-MZFMZNHHSA-N
• XLogP: 0.98
• TPSA: 189.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 66645777) is N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is Nc1ccn(-c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)CO)[C@@H](O)[C@H]4O)c3n2)n1.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

The InChIKey is VDXYRAOXJUIRBZ-MZFMZNHHSA-N. The full InChI is InChI=1S/C29H31N9O4/c30-22-11-12-38(36-22)29-34-27(31-14-19(17-7-3-1-4-8-17)18-9-5-2-6-10-18)24-28(35-29)37(16-32-24)21-13-20(25(41)26(21)42)33-23(40)15-39/h1-12,16,19-21,25-26,39,41-42H,13-15H2,(H2,30,36)(H,33,40)(H,31,34,35)/t20-,21+,25+,26-/m0/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?

N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 569.63 g/mol, XLogP of 0.98, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 66645777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).