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

C21H28N6O4S — CID 58570252

IUPAC(1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOCCNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C21H28N6O4S/c1-3-31-7-6-23-21-24-11(2)16(20-26-14-9-22-5-4-15(14)32-20)19(27-21)25-13-8-12(10-28)17(29)18(13)30/h4-5,9,12-13,17-18,28-30H,3,6-8,10H2,1-2H3,(H2,23,24,25,27)/t12-,13-,17-,18+/m1/s1
InChIKeyQUANTRDTZFNSGO-HLNSBACISA-N
MW460.56 g/mol
LogP1.42
Rot. Bonds9

About (1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-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-ethoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570252) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-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-ethoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570252
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name(1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCOCCNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C21H28N6O4S/c1-3-31-7-6-23-21-24-11(2)16(20-26-14-9-22-5-4-15(14)32-20)19(27-21)25-13-8-12(10-28)17(29)18(13)30/h4-5,9,12-13,17-18,28-30H,3,6-8,10H2,1-2H3,(H2,23,24,25,27)/t12-,13-,17-,18+/m1/s1
InChIKeyQUANTRDTZFNSGO-HLNSBACISA-N
XLogP1.42
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-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-ethoxyethylamino)-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-ethoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570252) is (1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-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-ethoxyethylamino)-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-ethoxyethylamino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCOCCNc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-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 QUANTRDTZFNSGO-HLNSBACISA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-3-31-7-6-23-21-24-11(2)16(20-26-14-9-22-5-4-15(14)32-20)19(27-21)25-13-8-12(10-28)17(29)18(13)30/h4-5,9,12-13,17-18,28-30H,3,6-8,10H2,1-2H3,(H2,23,24,25,27)/t12-,13-,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-(2-ethoxyethylamino)-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-ethoxyethylamino)-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 460.56 g/mol, XLogP of 1.42, 9 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-ethoxyethylamino)-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 58570252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).