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

C27H32N6O5S — CID 58570376

IUPAC(1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1cc(CCNc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(OC)c1
InChIInChI=1S/C27H32N6O5S/c1-14-22(26-32-20-12-28-6-5-21(20)39-26)25(31-19-10-16(13-34)23(35)24(19)36)33-27(30-14)29-7-4-15-8-17(37-2)11-18(9-15)38-3/h5-6,8-9,11-12,16,19,23-24,34-36H,4,7,10,13H2,1-3H3,(H2,29,30,31,33)/t16-,19-,23-,24+/m1/s1
InChIKeySPVBSIYVTQHDBV-ARMQZXDMSA-N
MW552.66 g/mol
LogP2.64
Rot. Bonds10

About (1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-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-[2-(3,5-dimethoxyphenyl)ethylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570376) has the molecular formula C27H32N6O5S and a molecular weight of 552.66 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-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-[2-(3,5-dimethoxyphenyl)ethylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570376
Molecular FormulaC27H32N6O5S
Molecular Weight552.66 g/mol
Exact Mass552.22
IUPAC Name(1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCOc1cc(CCNc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(OC)c1
InChIInChI=1S/C27H32N6O5S/c1-14-22(26-32-20-12-28-6-5-21(20)39-26)25(31-19-10-16(13-34)23(35)24(19)36)33-27(30-14)29-7-4-15-8-17(37-2)11-18(9-15)38-3/h5-6,8-9,11-12,16,19,23-24,34-36H,4,7,10,13H2,1-3H3,(H2,29,30,31,33)/t16-,19-,23-,24+/m1/s1
InChIKeySPVBSIYVTQHDBV-ARMQZXDMSA-N
XLogP2.64
TPSA154.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-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-[2-(3,5-dimethoxyphenyl)ethylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570376) is (1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-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-[2-(3,5-dimethoxyphenyl)ethylamino]-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-[2-(3,5-dimethoxyphenyl)ethylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is COc1cc(CCNc2nc(C)c(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(OC)c1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-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 SPVBSIYVTQHDBV-ARMQZXDMSA-N. The full InChI is InChI=1S/C27H32N6O5S/c1-14-22(26-32-20-12-28-6-5-21(20)39-26)25(31-19-10-16(13-34)23(35)24(19)36)33-27(30-14)29-7-4-15-8-17(37-2)11-18(9-15)38-3/h5-6,8-9,11-12,16,19,23-24,34-36H,4,7,10,13H2,1-3H3,(H2,29,30,31,33)/t16-,19-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[2-(3,5-dimethoxyphenyl)ethylamino]-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-[2-(3,5-dimethoxyphenyl)ethylamino]-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 2.64, 10 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-[2-(3,5-dimethoxyphenyl)ethylamino]-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 58570376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).