(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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

C26H29FN6O3S — CID 46176188

IUPAC(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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)c2cccc(F)c2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H29FN6O3S/c1-12(15-5-4-6-17(27)9-15)29-26-30-13(2)20(25-32-21-14(3)28-8-7-19(21)37-25)24(33-26)31-18-10-16(11-34)22(35)23(18)36/h4-9,12,16,18,22-23,34-36H,10-11H2,1-3H3,(H2,29,30,31,33)/t12-,16-,18-,22-,23+/m1/s1
InChIKeyCNYMUIRPWWYAON-NXUXMXFSSA-N
MW524.62 g/mol
LogP3.59
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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 46176188) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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 CID46176188
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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)c2cccc(F)c2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H29FN6O3S/c1-12(15-5-4-6-17(27)9-15)29-26-30-13(2)20(25-32-21-14(3)28-8-7-19(21)37-25)24(33-26)31-18-10-16(11-34)22(35)23(18)36/h4-9,12,16,18,22-23,34-36H,10-11H2,1-3H3,(H2,29,30,31,33)/t12-,16-,18-,22-,23+/m1/s1
InChIKeyCNYMUIRPWWYAON-NXUXMXFSSA-N
XLogP3.59
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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 46176188) is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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)c2cccc(F)c2)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-(3-fluorophenyl)ethyl]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 CNYMUIRPWWYAON-NXUXMXFSSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-12(15-5-4-6-17(27)9-15)29-26-30-13(2)20(25-32-21-14(3)28-8-7-19(21)37-25)24(33-26)31-18-10-16(11-34)22(35)23(18)36/h4-9,12,16,18,22-23,34-36H,10-11H2,1-3H3,(H2,29,30,31,33)/t12-,16-,18-,22-,23+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(3-fluorophenyl)ethyl]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-(3-fluorophenyl)ethyl]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 524.62 g/mol, XLogP of 3.59, 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-(3-fluorophenyl)ethyl]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 46176188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).