(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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

C26H31N7O3S — CID 118453726

IUPAC(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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
SMILESCc1cc(Nc2ncc(-c3nc4c(C)nccc4s3)c(N[C@@H]3C[C@@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIInChI=1S/C26H31N7O3S/c1-12-8-15(9-13(2)29-12)30-25-28-11-16(24-32-20-14(3)27-7-6-19(20)37-24)23(33-25)31-18-10-17(26(4,5)36)21(34)22(18)35/h6-9,11,17-18,21-22,34-36H,10H2,1-5H3,(H2,28,29,30,31,33)/t17-,18-,21-,22+/m1/s1
InChIKeyNSXYOEDRJJKUSD-YHBROIRLSA-N
MW521.65 g/mol
LogP3.51
Rot. Bonds6

About (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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 118453726) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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 CID118453726
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Name(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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
SMILESCc1cc(Nc2ncc(-c3nc4c(C)nccc4s3)c(N[C@@H]3C[C@@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIInChI=1S/C26H31N7O3S/c1-12-8-15(9-13(2)29-12)30-25-28-11-16(24-32-20-14(3)27-7-6-19(20)37-24)23(33-25)31-18-10-17(26(4,5)36)21(34)22(18)35/h6-9,11,17-18,21-22,34-36H,10H2,1-5H3,(H2,28,29,30,31,33)/t17-,18-,21-,22+/m1/s1
InChIKeyNSXYOEDRJJKUSD-YHBROIRLSA-N
XLogP3.51
TPSA149.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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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Related Compounds

3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123863582
(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-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 122532240
(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
(1R,2S,3R,5S)-3-[[2-[2-(dimethylamino)ethylamino]-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 71453362
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 118719439
3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
CID 123497399
(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
(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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 90368941
2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide
CID 53374693
(1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-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 53374790
3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 77447167
(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(3-hydroxypentan-3-yl)cyclopentane-1,2-diol
CID 53373873

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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 118453726) is (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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 Cc1cc(Nc2ncc(-c3nc4c(C)nccc4s3)c(N[C@@H]3C[C@@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)cc(C)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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 NSXYOEDRJJKUSD-YHBROIRLSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-12-8-15(9-13(2)29-12)30-25-28-11-16(24-32-20-14(3)27-7-6-19(20)37-24)23(33-25)31-18-10-17(26(4,5)36)21(34)22(18)35/h6-9,11,17-18,21-22,34-36H,10H2,1-5H3,(H2,28,29,30,31,33)/t17-,18-,21-,22+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-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 521.65 g/mol, XLogP of 3.51, 6 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-[(2,6-dimethyl-4-pyridinyl)amino]-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 118453726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).