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

C24H24F2N6O3S — CID 58570762

IUPAC(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C24H24F2N6O3S/c1-11-19(23-31-17-9-27-6-5-18(17)36-23)22(30-16-7-12(10-33)20(34)21(16)35)32-24(29-11)28-8-13-14(25)3-2-4-15(13)26/h2-6,9,12,16,20-21,33-35H,7-8,10H2,1H3,(H2,28,29,30,32)/t12-,16-,20-,21+/m1/s1
InChIKeyYMSJOAWFKOENKU-JNXYNVKLSA-N
MW514.56 g/mol
LogP2.86
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-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-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570762) has the molecular formula C24H24F2N6O3S and a molecular weight of 514.56 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-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-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570762
Molecular FormulaC24H24F2N6O3S
Molecular Weight514.56 g/mol
Exact Mass514.16
IUPAC Name(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C24H24F2N6O3S/c1-11-19(23-31-17-9-27-6-5-18(17)36-23)22(30-16-7-12(10-33)20(34)21(16)35)32-24(29-11)28-8-13-14(25)3-2-4-15(13)26/h2-6,9,12,16,20-21,33-35H,7-8,10H2,1H3,(H2,28,29,30,32)/t12-,16-,20-,21+/m1/s1
InChIKeyYMSJOAWFKOENKU-JNXYNVKLSA-N
XLogP2.86
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-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-[(2,6-difluorophenyl)methylamino]-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-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570762) is (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-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-[(2,6-difluorophenyl)methylamino]-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-[(2,6-difluorophenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCc2c(F)cccc2F)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-[(2,6-difluorophenyl)methylamino]-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 YMSJOAWFKOENKU-JNXYNVKLSA-N. The full InChI is InChI=1S/C24H24F2N6O3S/c1-11-19(23-31-17-9-27-6-5-18(17)36-23)22(30-16-7-12(10-33)20(34)21(16)35)32-24(29-11)28-8-13-14(25)3-2-4-15(13)26/h2-6,9,12,16,20-21,33-35H,7-8,10H2,1H3,(H2,28,29,30,32)/t12-,16-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-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-[(2,6-difluorophenyl)methylamino]-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 514.56 g/mol, XLogP of 2.86, 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-[(2,6-difluorophenyl)methylamino]-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 58570762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).