(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide

C22H20ClFN8O5S — CID 170317170

IUPAC(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(F)c4)nc32)S1(=O)=O
InChIInChI=1S/C22H20ClFN8O5S/c1-25-21(35)17-15(33)16(34)22(38(17,36)37)32-9-29-14-19(28-8-13-5-11(23)2-3-27-13)30-18(31-20(14)32)10-4-12(24)7-26-6-10/h2-7,9,15-17,22,33-34H,8H2,1H3,(H,25,35)(H,28,30,31)/t15-,16+,17-,22+/m0/s1
InChIKeyAVPJQPRGLDFRPK-DVSDUFGPSA-N
MW562.97 g/mol
LogP0.45
Rot. Bonds6

About (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (PubChem CID 170317170) has the molecular formula C22H20ClFN8O5S and a molecular weight of 562.97 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
PubChem CID170317170
Molecular FormulaC22H20ClFN8O5S
Molecular Weight562.97 g/mol
Exact Mass562.09
IUPAC Name(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(F)c4)nc32)S1(=O)=O
InChIInChI=1S/C22H20ClFN8O5S/c1-25-21(35)17-15(33)16(34)22(38(17,36)37)32-9-29-14-19(28-8-13-5-11(23)2-3-27-13)30-18(31-20(14)32)10-4-12(24)7-26-6-10/h2-7,9,15-17,22,33-34H,8H2,1H3,(H,25,35)(H,28,30,31)/t15-,16+,17-,22+/m0/s1
InChIKeyAVPJQPRGLDFRPK-DVSDUFGPSA-N
XLogP0.45
TPSA185.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (CID 170317170) is (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide is CNC(=O)[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2cnc3c(NCc4cc(Cl)ccn4)nc(-c4cncc(F)c4)nc32)S1(=O)=O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The InChIKey is AVPJQPRGLDFRPK-DVSDUFGPSA-N. The full InChI is InChI=1S/C22H20ClFN8O5S/c1-25-21(35)17-15(33)16(34)22(38(17,36)37)32-9-29-14-19(28-8-13-5-11(23)2-3-27-13)30-18(31-20(14)32)10-4-12(24)7-26-6-10/h2-7,9,15-17,22,33-34H,8H2,1H3,(H,25,35)(H,28,30,31)/t15-,16+,17-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide has a molecular weight of 562.97 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-[(4-chloro-2-pyridinyl)methylamino]-2-(5-fluoro-3-pyridinyl)purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide is sourced from PubChem (CID 170317170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).