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

C27H32N6O5S — CID 58570638

IUPAC(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1cc(OC)cc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c1
InChIInChI=1S/C27H32N6O5S/c1-13(15-7-17(37-3)10-18(8-15)38-4)29-27-30-14(2)22(26-32-20-11-28-6-5-21(20)39-26)25(33-27)31-19-9-16(12-34)23(35)24(19)36/h5-8,10-11,13,16,19,23-24,34-36H,9,12H2,1-4H3,(H2,29,30,31,33)/t13-,16-,19-,23-,24+/m1/s1
InChIKeyQETOQWLDXZJLOO-GVOFYUMUSA-N
MW552.66 g/mol
LogP3.16
Rot. Bonds9

About (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570638) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570638
Molecular FormulaC27H32N6O5S
Molecular Weight552.66 g/mol
Exact Mass552.22
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1cc(OC)cc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c1
InChIInChI=1S/C27H32N6O5S/c1-13(15-7-17(37-3)10-18(8-15)38-4)29-27-30-14(2)22(26-32-20-11-28-6-5-21(20)39-26)25(33-27)31-19-9-16(12-34)23(35)24(19)36/h5-8,10-11,13,16,19,23-24,34-36H,9,12H2,1-4H3,(H2,29,30,31,33)/t13-,16-,19-,23-,24+/m1/s1
InChIKeyQETOQWLDXZJLOO-GVOFYUMUSA-N
XLogP3.16
TPSA154.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570638) is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is COc1cc(OC)cc([C@@H](C)Nc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is QETOQWLDXZJLOO-GVOFYUMUSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-13(15-7-17(37-3)10-18(8-15)38-4)29-27-30-14(2)22(26-32-20-11-28-6-5-21(20)39-26)25(33-27)31-19-9-16(12-34)23(35)24(19)36/h5-8,10-11,13,16,19,23-24,34-36H,9,12H2,1-4H3,(H2,29,30,31,33)/t13-,16-,19-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 552.66 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3,5-dimethoxyphenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).