(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C22H27F3N6O4S — CID 90366245

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCCOCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H27F3N6O4S/c1-10-15(20-30-16-11(2)26-4-3-14(16)36-20)19(29-13-7-12(8-32)17(33)18(13)34)31-21(28-10)27-5-6-35-9-22(23,24)25/h3-4,12-13,17-18,32-34H,5-9H2,1-2H3,(H2,27,28,29,31)/t12-,13-,17-,18+/m1/s1
InChIKeyVUXIFXCCTRIODL-HLNSBACISA-N
MW528.56 g/mol
LogP2.27
Rot. Bonds9

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366245) has the molecular formula C22H27F3N6O4S and a molecular weight of 528.56 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID90366245
Molecular FormulaC22H27F3N6O4S
Molecular Weight528.56 g/mol
Exact Mass528.18
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCCOCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H27F3N6O4S/c1-10-15(20-30-16-11(2)26-4-3-14(16)36-20)19(29-13-7-12(8-32)17(33)18(13)34)31-21(28-10)27-5-6-35-9-22(23,24)25/h3-4,12-13,17-18,32-34H,5-9H2,1-2H3,(H2,27,28,29,31)/t12-,13-,17-,18+/m1/s1
InChIKeyVUXIFXCCTRIODL-HLNSBACISA-N
XLogP2.27
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366245) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCCOCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is VUXIFXCCTRIODL-HLNSBACISA-N. The full InChI is InChI=1S/C22H27F3N6O4S/c1-10-15(20-30-16-11(2)26-4-3-14(16)36-20)19(29-13-7-12(8-32)17(33)18(13)34)31-21(28-10)27-5-6-35-9-22(23,24)25/h3-4,12-13,17-18,32-34H,5-9H2,1-2H3,(H2,27,28,29,31)/t12-,13-,17-,18+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 528.56 g/mol, XLogP of 2.27, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90366245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).