(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

C20H22N8O3 — CID 134482736

About (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 134482736) has the molecular formula C20H22N8O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 134482736
• Molecular Formula: C20H22N8O3
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.18
• IUPAC Name: (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)C12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4cnn(C)c4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C20H22N8O3/c1-21-17-13-18(26-12(25-17)5-4-10-7-24-27(3)8-10)28(9-23-13)14-11-6-20(11,19(31)22-2)16(30)15(14)29/h7-9,11,14-16,29-30H,6H2,1-3H3,(H,22,31)(H,21,25,26)/t11?,14-,15+,16+,20?/m1/s1
• InChIKey: JKXSQHYANQAEJR-WIHDGCOMSA-N
• XLogP: -0.97
• TPSA: 143.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 134482736) is (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)C12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4cnn(C)c4)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is JKXSQHYANQAEJR-WIHDGCOMSA-N. The full InChI is InChI=1S/C20H22N8O3/c1-21-17-13-18(26-12(25-17)5-4-10-7-24-27(3)8-10)28(9-23-13)14-11-6-20(11,19(31)22-2)16(30)15(14)29/h7-9,11,14-16,29-30H,6H2,1-3H3,(H,22,31)(H,21,25,26)/t11?,14-,15+,16+,20?/m1/s1.

What are the key properties of (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?

(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 422.45 g/mol, XLogP of -0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 134482736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).