(1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C22H22ClN9O3 — CID 167161221

About (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 167161221) has the molecular formula C22H22ClN9O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 167161221
• Molecular Formula: C22H22ClN9O3
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.15
• IUPAC Name: (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccccc5Cl)nn4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C22H22ClN9O3/c1-24-18-14-19(28-21(27-18)32-8-13(29-30-32)10-5-3-4-6-12(10)23)31(9-26-14)15-11-7-22(11,20(35)25-2)17(34)16(15)33/h3-6,8-9,11,15-17,33-34H,7H2,1-2H3,(H,25,35)(H,24,27,28)/t11?,15-,16+,17+,22-/m1/s1
• InChIKey: LLQDFDPAVIHJQU-OJQXQRSESA-N
• XLogP: 0.80
• TPSA: 155.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 167161221) is (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

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

The canonical SMILES for (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12CC1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccccc5Cl)nn4)nc31)[C@H](O)[C@@H]2O.

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

The InChIKey is LLQDFDPAVIHJQU-OJQXQRSESA-N. The full InChI is InChI=1S/C22H22ClN9O3/c1-24-18-14-19(28-21(27-18)32-8-13(29-30-32)10-5-3-4-6-12(10)23)31(9-26-14)15-11-7-22(11,20(35)25-2)17(34)16(15)33/h3-6,8-9,11,15-17,33-34H,7H2,1-2H3,(H,25,35)(H,24,27,28)/t11?,15-,16+,17+,22-/m1/s1.

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

(1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 495.93 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4R)-4-[2-[4-(2-chlorophenyl)triazol-1-yl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 167161221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).