(1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C26H27N7O4 — CID 167153239

About (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 167153239) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 167153239
• Molecular Formula: C26H27N7O4
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.21
• IUPAC Name: (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)[C@]12C[C@@H]1C(n1cnc3c(NCc4ccccc4)nc(-c4cncc(OC)c4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C26H27N7O4/c1-27-25(36)26-9-17(26)19(20(34)21(26)35)33-13-30-18-23(29-10-14-6-4-3-5-7-14)31-22(32-24(18)33)15-8-16(37-2)12-28-11-15/h3-8,11-13,17,19-21,34-35H,9-10H2,1-2H3,(H,27,36)(H,29,31,32)/t17-,19?,20+,21+,26-/m1/s1
• InChIKey: CGISUMZHUIIMML-IDQKTWRISA-N
• XLogP: 1.54
• TPSA: 147.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 167153239) is (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12C[C@@H]1C(n1cnc3c(NCc4ccccc4)nc(-c4cncc(OC)c4)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is CGISUMZHUIIMML-IDQKTWRISA-N. The full InChI is InChI=1S/C26H27N7O4/c1-27-25(36)26-9-17(26)19(20(34)21(26)35)33-13-30-18-23(29-10-14-6-4-3-5-7-14)31-22(32-24(18)33)15-8-16(37-2)12-28-11-15/h3-8,11-13,17,19-21,34-35H,9-10H2,1-2H3,(H,27,36)(H,29,31,32)/t17-,19?,20+,21+,26-/m1/s1.

What are the key properties of (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

(1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,5S)-4-[6-(benzylamino)-2-(5-methoxy-3-pyridinyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 167153239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).