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

C26H30N6O3S — CID 58570355

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1ccc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1
InChIInChI=1S/C26H30N6O3S/c1-13-4-6-16(7-5-13)14(2)28-26-29-15(3)21(25-31-19-11-27-9-8-20(19)36-25)24(32-26)30-18-10-17(12-33)22(34)23(18)35/h4-9,11,14,17-18,22-23,33-35H,10,12H2,1-3H3,(H2,28,29,30,32)/t14-,17-,18-,22-,23+/m1/s1
InChIKeyUEPROCSQMYXZRT-GDLPETGESA-N
MW506.63 g/mol
LogP3.45
Rot. Bonds7

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570355) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570355
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1ccc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1
InChIInChI=1S/C26H30N6O3S/c1-13-4-6-16(7-5-13)14(2)28-26-29-15(3)21(25-31-19-11-27-9-8-20(19)36-25)24(32-26)30-18-10-17(12-33)22(34)23(18)35/h4-9,11,14,17-18,22-23,33-35H,10,12H2,1-3H3,(H2,28,29,30,32)/t14-,17-,18-,22-,23+/m1/s1
InChIKeyUEPROCSQMYXZRT-GDLPETGESA-N
XLogP3.45
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-[[4-Benzyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 46913758
(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570762
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 73442898
(1R,2S,3R,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
CID 73670011
(1r,2s,3r,5r)-3-{[5-(1,3-Benzothiazol-2-Yl)-2-(Propylamino)pyrimidin-4-Yl]amino}-5-(Hydroxymethyl)cyclopentane-1,2-Diol
CID 91844450
(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
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloro-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175395
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175481
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175482
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175485
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methyl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175578
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175752

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570355) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([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,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1ccc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is UEPROCSQMYXZRT-GDLPETGESA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-13-4-6-16(7-5-13)14(2)28-26-29-15(3)21(25-31-19-11-27-9-8-20(19)36-25)24(32-26)30-18-10-17(12-33)22(34)23(18)35/h4-9,11,14,17-18,22-23,33-35H,10,12H2,1-3H3,(H2,28,29,30,32)/t14-,17-,18-,22-,23+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 506.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).