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

C24H34N6O4S — CID 53374978

IUPAC(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H34N6O4S/c1-11(10-34-6)26-23-27-12(2)17(22-29-18-13(3)25-8-7-16(18)35-22)21(30-23)28-15-9-14(24(4,5)33)19(31)20(15)32/h7-8,11,14-15,19-20,31-33H,9-10H2,1-6H3,(H2,26,27,28,30)/t11-,14+,15-,19-,20+/m1/s1
InChIKeyUKWFTIWTUVUSGA-XHMIZYAZSA-N
MW502.64 g/mol
LogP2.51
Rot. Bonds8

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

(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 53374978) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID53374978
Molecular FormulaC24H34N6O4S
Molecular Weight502.64 g/mol
Exact Mass502.24
IUPAC Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C24H34N6O4S/c1-11(10-34-6)26-23-27-12(2)17(22-29-18-13(3)25-8-7-16(18)35-22)21(30-23)28-15-9-14(24(4,5)33)19(31)20(15)32/h7-8,11,14-15,19-20,31-33H,9-10H2,1-6H3,(H2,26,27,28,30)/t11-,14+,15-,19-,20+/m1/s1
InChIKeyUKWFTIWTUVUSGA-XHMIZYAZSA-N
XLogP2.51
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)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,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 53374978) is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is UKWFTIWTUVUSGA-XHMIZYAZSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-11(10-34-6)26-23-27-12(2)17(22-29-18-13(3)25-8-7-16(18)35-22)21(30-23)28-15-9-14(24(4,5)33)19(31)20(15)32/h7-8,11,14-15,19-20,31-33H,9-10H2,1-6H3,(H2,26,27,28,30)/t11-,14+,15-,19-,20+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 502.64 g/mol, XLogP of 2.51, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 53374978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).