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

C26H36N6O3S — CID 90366242

IUPAC(1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)C2CCCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H36N6O3S/c1-13(16-7-5-4-6-8-16)28-26-29-14(2)20(25-31-21-15(3)27-10-9-19(21)36-25)24(32-26)30-18-11-17(12-33)22(34)23(18)35/h9-10,13,16-18,22-23,33-35H,4-8,11-12H2,1-3H3,(H2,28,29,30,32)/t13-,17-,18-,22-,23+/m1/s1
InChIKeyPVJDMGFNNBPCNL-ZZXXCALQSA-N
MW512.68 g/mol
LogP3.66
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90366242) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90366242
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)C2CCCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H36N6O3S/c1-13(16-7-5-4-6-8-16)28-26-29-14(2)20(25-31-21-15(3)27-10-9-19(21)36-25)24(32-26)30-18-11-17(12-33)22(34)23(18)35/h9-10,13,16-18,22-23,33-35H,4-8,11-12H2,1-3H3,(H2,28,29,30,32)/t13-,17-,18-,22-,23+/m1/s1
InChIKeyPVJDMGFNNBPCNL-ZZXXCALQSA-N
XLogP3.66
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90366242) is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N[C@H](C)C2CCCCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PVJDMGFNNBPCNL-ZZXXCALQSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-13(16-7-5-4-6-8-16)28-26-29-14(2)20(25-31-21-15(3)27-10-9-19(21)36-25)24(32-26)30-18-11-17(12-33)22(34)23(18)35/h9-10,13,16-18,22-23,33-35H,4-8,11-12H2,1-3H3,(H2,28,29,30,32)/t13-,17-,18-,22-,23+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 512.68 g/mol, XLogP of 3.66, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).