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

C26H38N6O6S — CID 53374300

IUPAC(1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol
SMILESCCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(O)(COC)COC)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C26H38N6O6S/c1-6-38-10-9-28-25-29-14(2)19(24-31-20-15(3)27-8-7-18(20)39-24)23(32-25)30-17-11-16(21(33)22(17)34)26(35,12-36-4)13-37-5/h7-8,16-17,21-22,33-35H,6,9-13H2,1-5H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1
InChIKeyXONZVJBHKHBKGQ-DVRVPYBTSA-N
MW562.69 g/mol
LogP1.76
Rot. Bonds13

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

(1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 53374300) has the molecular formula C26H38N6O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol
PubChem CID53374300
Molecular FormulaC26H38N6O6S
Molecular Weight562.69 g/mol
Exact Mass562.26
IUPAC Name(1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol
SMILESCCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(O)(COC)COC)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C26H38N6O6S/c1-6-38-10-9-28-25-29-14(2)19(24-31-20-15(3)27-8-7-18(20)39-24)23(32-25)30-17-11-16(21(33)22(17)34)26(35,12-36-4)13-37-5/h7-8,16-17,21-22,33-35H,6,9-13H2,1-5H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1
InChIKeyXONZVJBHKHBKGQ-DVRVPYBTSA-N
XLogP1.76
TPSA164.00 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol (CID 53374300) is (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol is CCOCCNc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](C(O)(COC)COC)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol?
The InChIKey is XONZVJBHKHBKGQ-DVRVPYBTSA-N. The full InChI is InChI=1S/C26H38N6O6S/c1-6-38-10-9-28-25-29-14(2)19(24-31-20-15(3)27-8-7-18(20)39-24)23(32-25)30-17-11-16(21(33)22(17)34)26(35,12-36-4)13-37-5/h7-8,16-17,21-22,33-35H,6,9-13H2,1-5H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 562.69 g/mol, XLogP of 1.76, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[2-(2-ethoxyethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 53374300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).