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

C25H27FN6O3S — CID 58570861

IUPAC(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C25H27FN6O3S/c1-12(14-3-5-16(26)6-4-14)28-25-29-13(2)20(24-31-18-10-27-8-7-19(18)36-24)23(32-25)30-17-9-15(11-33)21(34)22(17)35/h3-8,10,12,15,17,21-22,33-35H,9,11H2,1-2H3,(H2,28,29,30,32)/t12-,15-,17-,21-,22+/m1/s1
InChIKeyRJOVZKZQVPAIPA-QUMCAZGJSA-N
MW510.60 g/mol
LogP3.28
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570861) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570861
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C25H27FN6O3S/c1-12(14-3-5-16(26)6-4-14)28-25-29-13(2)20(24-31-18-10-27-8-7-19(18)36-24)23(32-25)30-17-9-15(11-33)21(34)22(17)35/h3-8,10,12,15,17,21-22,33-35H,9,11H2,1-2H3,(H2,28,29,30,32)/t12-,15-,17-,21-,22+/m1/s1
InChIKeyRJOVZKZQVPAIPA-QUMCAZGJSA-N
XLogP3.28
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570861) is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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)c2ccc(F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is RJOVZKZQVPAIPA-QUMCAZGJSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-12(14-3-5-16(26)6-4-14)28-25-29-13(2)20(24-31-18-10-27-8-7-19(18)36-24)23(32-25)30-17-9-15(11-33)21(34)22(17)35/h3-8,10,12,15,17,21-22,33-35H,9,11H2,1-2H3,(H2,28,29,30,32)/t12-,15-,17-,21-,22+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 510.60 g/mol, XLogP of 3.28, 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-(4-fluorophenyl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).