5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C23H22ClN7O4 — CID 175465171

About 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 175465171) has the molecular formula C23H22ClN7O4 and a molecular weight of 495.93 g/mol. Its IUPAC name is 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 175465171
• Molecular Formula: C23H22ClN7O4
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.14
• IUPAC Name: 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)C1OC(n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)C(O)C1O
• InChI: InChI=1S/C23H22ClN7O4/c1-25-22(34)18-16(32)17(33)23(35-18)31-11-28-15-20(27-8-12-5-3-2-4-6-12)29-19(30-21(15)31)13-7-14(24)10-26-9-13/h2-7,9-11,16-18,23,32-33H,8H2,1H3,(H,25,34)(H,27,29,30)
• InChIKey: MCWDFFFQZGTVEK-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 147.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 175465171) is 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1OC(n2cnc3c(NCc4ccccc4)nc(-c4cncc(Cl)c4)nc32)C(O)C1O.

What is the InChIKey of 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is MCWDFFFQZGTVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4/c1-25-22(34)18-16(32)17(33)23(35-18)31-11-28-15-20(27-8-12-5-3-2-4-6-12)29-19(30-21(15)31)13-7-14(24)10-26-9-13/h2-7,9-11,16-18,23,32-33H,8H2,1H3,(H,25,34)(H,27,29,30).

What are the key properties of 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 495.93 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(benzylamino)-2-(5-chloro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 175465171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).