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

C22H31ClN6O4S — CID 162322925

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
SMILESCO[C@H](C)CNc1nc(C)c(-c2nc3cnc(C)cc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.Cl
InChIInChI=1S/C22H30N6O4S.ClH/c1-10-5-16-15(8-23-10)27-21(33-16)17-12(3)25-22(24-7-11(2)32-4)28-20(17)26-14-6-13(9-29)18(30)19(14)31;/h5,8,11,13-14,18-19,29-31H,6-7,9H2,1-4H3,(H2,24,25,26,28);1H/t11-,13-,14-,18-,19+;/m1./s1
InChIKeyXYUSSJFXTGPOOV-FFYDLZRBSA-N
MW511.05 g/mol
LogP2.15
Rot. Bonds8

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride (PubChem CID 162322925) has the molecular formula C22H31ClN6O4S and a molecular weight of 511.05 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
PubChem CID162322925
Molecular FormulaC22H31ClN6O4S
Molecular Weight511.05 g/mol
Exact Mass510.18
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride
SMILESCO[C@H](C)CNc1nc(C)c(-c2nc3cnc(C)cc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.Cl
InChIInChI=1S/C22H30N6O4S.ClH/c1-10-5-16-15(8-23-10)27-21(33-16)17-12(3)25-22(24-7-11(2)32-4)28-20(17)26-14-6-13(9-29)18(30)19(14)31;/h5,8,11,13-14,18-19,29-31H,6-7,9H2,1-4H3,(H2,24,25,26,28);1H/t11-,13-,14-,18-,19+;/m1./s1
InChIKeyXYUSSJFXTGPOOV-FFYDLZRBSA-N
XLogP2.15
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)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-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride (CID 162322925) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride is CO[C@H](C)CNc1nc(C)c(-c2nc3cnc(C)cc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.Cl.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
The InChIKey is XYUSSJFXTGPOOV-FFYDLZRBSA-N. The full InChI is InChI=1S/C22H30N6O4S.ClH/c1-10-5-16-15(8-23-10)27-21(33-16)17-12(3)25-22(24-7-11(2)32-4)28-20(17)26-14-6-13(9-29)18(30)19(14)31;/h5,8,11,13-14,18-19,29-31H,6-7,9H2,1-4H3,(H2,24,25,26,28);1H/t11-,13-,14-,18-,19+;/m1./s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride has a molecular weight of 511.05 g/mol, XLogP of 2.15, 8 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-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(6-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 162322925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).