(1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol

C29H33FN6O4S2 — CID 90366401

IUPAC(1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCCc1nccc2sc(-c3c(C)nc(NC4CC4)nc3N[C@@H]3C[C@H](CS(=O)(=O)c4ccc(F)c(C)c4)[C@@H](O)[C@H]3O)nc12
InChIInChI=1S/C29H33FN6O4S2/c1-4-20-24-22(9-10-31-20)41-28(35-24)23-15(3)32-29(33-17-5-6-17)36-27(23)34-21-12-16(25(37)26(21)38)13-42(39,40)18-7-8-19(30)14(2)11-18/h7-11,16-17,21,25-26,37-38H,4-6,12-13H2,1-3H3,(H2,32,33,34,36)/t16-,21-,25-,26+/m1/s1
InChIKeyKICZOYWTUGYJIP-CONWLDGXSA-N
MW612.75 g/mol
LogP4.04
Rot. Bonds9

About (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol (PubChem CID 90366401) has the molecular formula C29H33FN6O4S2 and a molecular weight of 612.75 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol
PubChem CID90366401
Molecular FormulaC29H33FN6O4S2
Molecular Weight612.75 g/mol
Exact Mass612.20
IUPAC Name(1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCCc1nccc2sc(-c3c(C)nc(NC4CC4)nc3N[C@@H]3C[C@H](CS(=O)(=O)c4ccc(F)c(C)c4)[C@@H](O)[C@H]3O)nc12
InChIInChI=1S/C29H33FN6O4S2/c1-4-20-24-22(9-10-31-20)41-28(35-24)23-15(3)32-29(33-17-5-6-17)36-27(23)34-21-12-16(25(37)26(21)38)13-42(39,40)18-7-8-19(30)14(2)11-18/h7-11,16-17,21,25-26,37-38H,4-6,12-13H2,1-3H3,(H2,32,33,34,36)/t16-,21-,25-,26+/m1/s1
InChIKeyKICZOYWTUGYJIP-CONWLDGXSA-N
XLogP4.04
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol (CID 90366401) is (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol is CCc1nccc2sc(-c3c(C)nc(NC4CC4)nc3N[C@@H]3C[C@H](CS(=O)(=O)c4ccc(F)c(C)c4)[C@@H](O)[C@H]3O)nc12.
What is the InChIKey of (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The InChIKey is KICZOYWTUGYJIP-CONWLDGXSA-N. The full InChI is InChI=1S/C29H33FN6O4S2/c1-4-20-24-22(9-10-31-20)41-28(35-24)23-15(3)32-29(33-17-5-6-17)36-27(23)34-21-12-16(25(37)26(21)38)13-42(39,40)18-7-8-19(30)14(2)11-18/h7-11,16-17,21,25-26,37-38H,4-6,12-13H2,1-3H3,(H2,32,33,34,36)/t16-,21-,25-,26+/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol has a molecular weight of 612.75 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[2-(cyclopropylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-[(4-fluoro-3-methylphenyl)sulfonylmethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 90366401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).