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

C23H31ClN6O4S — CID 90366363

IUPAC(1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NC(CO)CCl)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C23H31ClN6O4S/c1-10-16(21-29-17-11(2)25-6-5-15(17)35-21)20(30-22(26-10)27-12(8-24)9-31)28-14-7-13(23(3,4)34)18(32)19(14)33/h5-6,12-14,18-19,31-34H,7-9H2,1-4H3,(H2,26,27,28,30)/t12?,13-,14+,18+,19-/m0/s1
InChIKeyWXUMRPUEDIAYDR-NJYJKMNUSA-N
MW523.06 g/mol
LogP2.07
Rot. Bonds8

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

(1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 90366363) has the molecular formula C23H31ClN6O4S and a molecular weight of 523.06 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
PubChem CID90366363
Molecular FormulaC23H31ClN6O4S
Molecular Weight523.06 g/mol
Exact Mass522.18
IUPAC Name(1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NC(CO)CCl)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C23H31ClN6O4S/c1-10-16(21-29-17-11(2)25-6-5-15(17)35-21)20(30-22(26-10)27-12(8-24)9-31)28-14-7-13(23(3,4)34)18(32)19(14)33/h5-6,12-14,18-19,31-34H,7-9H2,1-4H3,(H2,26,27,28,30)/t12?,13-,14+,18+,19-/m0/s1
InChIKeyWXUMRPUEDIAYDR-NJYJKMNUSA-N
XLogP2.07
TPSA156.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (CID 90366363) is (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is Cc1nc(NC(CO)CCl)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The InChIKey is WXUMRPUEDIAYDR-NJYJKMNUSA-N. The full InChI is InChI=1S/C23H31ClN6O4S/c1-10-16(21-29-17-11(2)25-6-5-15(17)35-21)20(30-22(26-10)27-12(8-24)9-31)28-14-7-13(23(3,4)34)18(32)19(14)33/h5-6,12-14,18-19,31-34H,7-9H2,1-4H3,(H2,26,27,28,30)/t12?,13-,14+,18+,19-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 523.06 g/mol, XLogP of 2.07, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).