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

C22H28N6O3S — CID 118400230

IUPAC(1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol
SMILESCc1nc(NC2CC2)nc(NC2C[C@H](CCO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H28N6O3S/c1-10-16(21-27-17-11(2)23-7-5-15(17)32-21)20(28-22(24-10)25-13-3-4-13)26-14-9-12(6-8-29)18(30)19(14)31/h5,7,12-14,18-19,29-31H,3-4,6,8-9H2,1-2H3,(H2,24,25,26,28)/t12-,14?,18+,19-/m0/s1
InChIKeyRKTXACGWBDYYPM-LQCGCAQGSA-N
MW456.57 g/mol
LogP2.24
Rot. Bonds7

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

(1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol (PubChem CID 118400230) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol
PubChem CID118400230
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol
SMILESCc1nc(NC2CC2)nc(NC2C[C@H](CCO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H28N6O3S/c1-10-16(21-27-17-11(2)23-7-5-15(17)32-21)20(28-22(24-10)25-13-3-4-13)26-14-9-12(6-8-29)18(30)19(14)31/h5,7,12-14,18-19,29-31H,3-4,6,8-9H2,1-2H3,(H2,24,25,26,28)/t12-,14?,18+,19-/m0/s1
InChIKeyRKTXACGWBDYYPM-LQCGCAQGSA-N
XLogP2.24
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol (CID 118400230) is (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol is Cc1nc(NC2CC2)nc(NC2C[C@H](CCO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol?
The InChIKey is RKTXACGWBDYYPM-LQCGCAQGSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-10-16(21-27-17-11(2)23-7-5-15(17)32-21)20(28-22(24-10)25-13-3-4-13)26-14-9-12(6-8-29)18(30)19(14)31/h5,7,12-14,18-19,29-31H,3-4,6,8-9H2,1-2H3,(H2,24,25,26,28)/t12-,14?,18+,19-/m0/s1.
What are the key properties of (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol?
(1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol has a molecular weight of 456.57 g/mol, XLogP of 2.24, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-[[2-(cyclopropylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxyethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 118400230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).