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

C26H31N7O3S — CID 90366078

IUPAC(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCc2ccncc2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H31N7O3S/c1-13-19(24-32-20-14(2)28-10-7-18(20)37-24)23(31-17-11-16(26(3,4)36)21(34)22(17)35)33-25(30-13)29-12-15-5-8-27-9-6-15/h5-10,16-17,21-22,34-36H,11-12H2,1-4H3,(H2,29,30,31,33)/t16-,17+,21+,22-/m0/s1
InChIKeyGFZVJBHKLXUQHJ-DVRVPYBTSA-N
MW521.65 g/mol
LogP3.07
Rot. Bonds7

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

(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366078) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID90366078
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCc2ccncc2)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H31N7O3S/c1-13-19(24-32-20-14(2)28-10-7-18(20)37-24)23(31-17-11-16(26(3,4)36)21(34)22(17)35)33-25(30-13)29-12-15-5-8-27-9-6-15/h5-10,16-17,21-22,34-36H,11-12H2,1-4H3,(H2,29,30,31,33)/t16-,17+,21+,22-/m0/s1
InChIKeyGFZVJBHKLXUQHJ-DVRVPYBTSA-N
XLogP3.07
TPSA149.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)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-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366078) is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCc2ccncc2)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 (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is GFZVJBHKLXUQHJ-DVRVPYBTSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-13-19(24-32-20-14(2)28-10-7-18(20)37-24)23(31-17-11-16(26(3,4)36)21(34)22(17)35)33-25(30-13)29-12-15-5-8-27-9-6-15/h5-10,16-17,21-22,34-36H,11-12H2,1-4H3,(H2,29,30,31,33)/t16-,17+,21+,22-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 521.65 g/mol, XLogP of 3.07, 7 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-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90366078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).