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

C23H20ClF3N8O4 — CID 164562506

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

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 164562506) has the molecular formula C23H20ClF3N8O4 and a molecular weight of 564.91 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 164562506
• Molecular Formula: C23H20ClF3N8O4
• Molecular Weight: 564.91 g/mol
• Exact Mass: 564.12
• IUPAC Name: (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)n4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H20ClF3N8O4/c1-28-21(38)17-15(36)16(37)22(39-17)35-9-31-14-19(30-8-12-3-2-4-13(32-12)23(25,26)27)33-18(34-20(14)35)10-5-11(24)7-29-6-10/h2-7,9,15-17,22,36-37H,8H2,1H3,(H,28,38)(H,30,33,34)/t15-,16+,17-,22+/m0/s1
• InChIKey: VRMVDVXIIHXSHO-DVSDUFGPSA-N
• XLogP: 1.93
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.91
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 164562506) is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

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

The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C(F)(F)F)n4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is VRMVDVXIIHXSHO-DVSDUFGPSA-N. The full InChI is InChI=1S/C23H20ClF3N8O4/c1-28-21(38)17-15(36)16(37)22(39-17)35-9-31-14-19(30-8-12-3-2-4-13(32-12)23(25,26)27)33-18(34-20(14)35)10-5-11(24)7-29-6-10/h2-7,9,15-17,22,36-37H,8H2,1H3,(H,28,38)(H,30,33,34)/t15-,16+,17-,22+/m0/s1.

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

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 564.91 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 164562506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).