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

C23H30N6O2S — CID 58570507

IUPAC(1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)C2CC2)nc(N[C@@H]2CC[C@@H](O)[C@@]2(C)O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C23H30N6O2S/c1-11(14-5-6-14)25-22-26-12(2)18(21-28-19-13(3)24-10-9-15(19)32-21)20(29-22)27-16-7-8-17(30)23(16,4)31/h9-11,14,16-17,30-31H,5-8H2,1-4H3,(H2,25,26,27,29)/t11-,16-,17-,23+/m1/s1
InChIKeyJHKNGVGJIFSPQJ-LAUCBRTGSA-N
MW454.60 g/mol
LogP3.66
Rot. Bonds6

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

(1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol (PubChem CID 58570507) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
PubChem CID58570507
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name(1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)C2CC2)nc(N[C@@H]2CC[C@@H](O)[C@@]2(C)O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C23H30N6O2S/c1-11(14-5-6-14)25-22-26-12(2)18(21-28-19-13(3)24-10-9-15(19)32-21)20(29-22)27-16-7-8-17(30)23(16,4)31/h9-11,14,16-17,30-31H,5-8H2,1-4H3,(H2,25,26,27,29)/t11-,16-,17-,23+/m1/s1
InChIKeyJHKNGVGJIFSPQJ-LAUCBRTGSA-N
XLogP3.66
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol (CID 58570507) is (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol is Cc1nc(N[C@H](C)C2CC2)nc(N[C@@H]2CC[C@@H](O)[C@@]2(C)O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
The InChIKey is JHKNGVGJIFSPQJ-LAUCBRTGSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-11(14-5-6-14)25-22-26-12(2)18(21-28-19-13(3)24-10-9-15(19)32-21)20(29-22)27-16-7-8-17(30)23(16,4)31/h9-11,14,16-17,30-31H,5-8H2,1-4H3,(H2,25,26,27,29)/t11-,16-,17-,23+/m1/s1.
What are the key properties of (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol?
(1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol has a molecular weight of 454.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methylcyclopentane-1,2-diol is sourced from PubChem (CID 58570507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).