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

C19H22ClF3N6O3S — CID 70693120

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.Cl
InChIInChI=1S/C19H21F3N6O3S.ClH/c1-8-13(17-27-11-5-23-3-2-12(11)32-17)16(28-18(25-8)24-7-19(20,21)22)26-10-4-9(6-29)14(30)15(10)31;/h2-3,5,9-10,14-15,29-31H,4,6-7H2,1H3,(H2,24,25,26,28);1H/t9-,10-,14-,15+;/m1./s1
InChIKeySETNQNAVYNMILR-VFGDTGAKSA-N
MW506.94 g/mol
LogP2.37
Rot. Bonds6

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride (PubChem CID 70693120) has the molecular formula C19H22ClF3N6O3S and a molecular weight of 506.94 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
PubChem CID70693120
Molecular FormulaC19H22ClF3N6O3S
Molecular Weight506.94 g/mol
Exact Mass506.11
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.Cl
InChIInChI=1S/C19H21F3N6O3S.ClH/c1-8-13(17-27-11-5-23-3-2-12(11)32-17)16(28-18(25-8)24-7-19(20,21)22)26-10-4-9(6-29)14(30)15(10)31;/h2-3,5,9-10,14-15,29-31H,4,6-7H2,1H3,(H2,24,25,26,28);1H/t9-,10-,14-,15+;/m1./s1
InChIKeySETNQNAVYNMILR-VFGDTGAKSA-N
XLogP2.37
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride 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-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride (CID 70693120) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.Cl.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The InChIKey is SETNQNAVYNMILR-VFGDTGAKSA-N. The full InChI is InChI=1S/C19H21F3N6O3S.ClH/c1-8-13(17-27-11-5-23-3-2-12(11)32-17)16(28-18(25-8)24-7-19(20,21)22)26-10-4-9(6-29)14(30)15(10)31;/h2-3,5,9-10,14-15,29-31H,4,6-7H2,1H3,(H2,24,25,26,28);1H/t9-,10-,14-,15+;/m1./s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride has a molecular weight of 506.94 g/mol, XLogP of 2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 70693120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).