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

C24H23ClFN7O5S — CID 171422278

IUPAC(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]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(C)ccc4F)nc(-c4cncc(Cl)c4)nc32)S1(=O)=O
InChIInChI=1S/C24H23ClFN7O5S/c1-11-3-4-15(26)12(5-11)8-29-21-16-22(32-20(31-21)13-6-14(25)9-28-7-13)33(10-30-16)24-18(35)17(34)19(23(36)27-2)39(24,37)38/h3-7,9-10,17-19,24,34-35H,8H2,1-2H3,(H,27,36)(H,29,31,32)/t17-,18+,19-,24+/m0/s1
InChIKeyBGNVAPSDNWJVAC-UAKAABGRSA-N
MW576.01 g/mol
LogP1.36
Rot. Bonds6

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

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (PubChem CID 171422278) has the molecular formula C24H23ClFN7O5S and a molecular weight of 576.01 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide
PubChem CID171422278
Molecular FormulaC24H23ClFN7O5S
Molecular Weight576.01 g/mol
Exact Mass575.12
IUPAC Name(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]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(C)ccc4F)nc(-c4cncc(Cl)c4)nc32)S1(=O)=O
InChIInChI=1S/C24H23ClFN7O5S/c1-11-3-4-15(26)12(5-11)8-29-21-16-22(32-20(31-21)13-6-14(25)9-28-7-13)33(10-30-16)24-18(35)17(34)19(23(36)27-2)39(24,37)38/h3-7,9-10,17-19,24,34-35H,8H2,1-2H3,(H,27,36)(H,29,31,32)/t17-,18+,19-,24+/m0/s1
InChIKeyBGNVAPSDNWJVAC-UAKAABGRSA-N
XLogP1.36
TPSA172.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]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-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide (CID 171422278) is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]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(C)ccc4F)nc(-c4cncc(Cl)c4)nc32)S1(=O)=O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
The InChIKey is BGNVAPSDNWJVAC-UAKAABGRSA-N. The full InChI is InChI=1S/C24H23ClFN7O5S/c1-11-3-4-15(26)12(5-11)8-29-21-16-22(32-20(31-21)13-6-14(25)9-28-7-13)33(10-30-16)24-18(35)17(34)19(23(36)27-2)39(24,37)38/h3-7,9-10,17-19,24,34-35H,8H2,1-2H3,(H,27,36)(H,29,31,32)/t17-,18+,19-,24+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide has a molecular weight of 576.01 g/mol, XLogP of 1.36, 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-[(2-fluoro-5-methylphenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-1,1-dioxothiolane-2-carboxamide is sourced from PubChem (CID 171422278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).