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

C23H32N6O4S — CID 90366197

IUPAC(1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H32N6O4S/c1-5-33-10-11(2)25-23-26-12(3)17(22-28-18-13(4)24-7-6-16(18)34-22)21(29-23)27-15-8-14(9-30)19(31)20(15)32/h6-7,11,14-15,19-20,30-32H,5,8-10H2,1-4H3,(H2,25,26,27,29)/t11-,14-,15-,19-,20+/m1/s1
InChIKeyDOGKRWFRHQQFHO-IZHDIEGXSA-N
MW488.61 g/mol
LogP2.12
Rot. Bonds9

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

(1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90366197) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90366197
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H32N6O4S/c1-5-33-10-11(2)25-23-26-12(3)17(22-28-18-13(4)24-7-6-16(18)34-22)21(29-23)27-15-8-14(9-30)19(31)20(15)32/h6-7,11,14-15,19-20,30-32H,5,8-10H2,1-4H3,(H2,25,26,27,29)/t11-,14-,15-,19-,20+/m1/s1
InChIKeyDOGKRWFRHQQFHO-IZHDIEGXSA-N
XLogP2.12
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90366197) is (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCOC[C@@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is DOGKRWFRHQQFHO-IZHDIEGXSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-5-33-10-11(2)25-23-26-12(3)17(22-28-18-13(4)24-7-6-16(18)34-22)21(29-23)27-15-8-14(9-30)19(31)20(15)32/h6-7,11,14-15,19-20,30-32H,5,8-10H2,1-4H3,(H2,25,26,27,29)/t11-,14-,15-,19-,20+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 488.61 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[[(2R)-1-ethoxypropan-2-yl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).