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

C23H32N6O4S — CID 53374399

IUPAC(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H32N6O4S/c1-11-16(21-28-17-12(2)24-7-6-15(17)34-21)20(29-22(26-11)25-8-9-33-5)27-14-10-13(23(3,4)32)18(30)19(14)31/h6-7,13-14,18-19,30-32H,8-10H2,1-5H3,(H2,25,26,27,29)/t13-,14+,18+,19-/m0/s1
InChIKeyDTVAIVFZXBLGOR-RAKLQZGLSA-N
MW488.61 g/mol
LogP2.12
Rot. Bonds8

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

(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 53374399) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID53374399
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C23H32N6O4S/c1-11-16(21-28-17-12(2)24-7-6-15(17)34-21)20(29-22(26-11)25-8-9-33-5)27-14-10-13(23(3,4)32)18(30)19(14)31/h6-7,13-14,18-19,30-32H,8-10H2,1-5H3,(H2,25,26,27,29)/t13-,14+,18+,19-/m0/s1
InChIKeyDTVAIVFZXBLGOR-RAKLQZGLSA-N
XLogP2.12
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]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 (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 53374399) is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[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,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is DTVAIVFZXBLGOR-RAKLQZGLSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-11-16(21-28-17-12(2)24-7-6-15(17)34-21)20(29-22(26-11)25-8-9-33-5)27-14-10-13(23(3,4)32)18(30)19(14)31/h6-7,13-14,18-19,30-32H,8-10H2,1-5H3,(H2,25,26,27,29)/t13-,14+,18+,19-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 488.61 g/mol, XLogP of 2.12, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[2-(2-methoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 53374399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).