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

C21H21N7O3 — CID 154827198

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

(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 154827198) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 154827198
• Molecular Formula: C21H21N7O3
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.17
• IUPAC Name: (1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4ccncc4)nc31)[C@H](O)C2O
• InChI: InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)4-3-11-5-7-24-8-6-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h5-8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12?,15-,16+,17?,21-/m1/s1
• InChIKey: UBJMWPIMVXXGBX-NZWCWWTPSA-N
• XLogP: -0.31
• TPSA: 138.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 154827198) is (1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

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

The canonical SMILES for (1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(C#Cc4ccncc4)nc31)[C@H](O)C2O.

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

The InChIKey is UBJMWPIMVXXGBX-NZWCWWTPSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-22-18-14-19(27-13(26-18)4-3-11-5-7-24-8-6-11)28(10-25-14)15-12-9-21(12,20(31)23-2)17(30)16(15)29/h5-8,10,12,15-17,29-30H,9H2,1-2H3,(H,23,31)(H,22,26,27)/t12?,15-,16+,17?,21-/m1/s1.

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

(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 419.45 g/mol, XLogP of -0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 154827198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).