(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C19H21F3N6O4 — CID 58570246

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ncccc2o1
InChIInChI=1S/C19H21F3N6O4/c1-8-12(17-27-15-11(32-17)3-2-4-23-15)16(28-18(25-8)24-7-19(20,21)22)26-10-5-9(6-29)13(30)14(10)31/h2-4,9-10,13-14,29-31H,5-7H2,1H3,(H2,24,25,26,28)/t9-,10-,13-,14+/m1/s1
InChIKeyXFUPOMBZIOERGG-MHWZDGSBSA-N
MW454.41 g/mol
LogP1.48
Rot. Bonds6

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570246) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570246
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ncccc2o1
InChIInChI=1S/C19H21F3N6O4/c1-8-12(17-27-15-11(32-17)3-2-4-23-15)16(28-18(25-8)24-7-19(20,21)22)26-10-5-9(6-29)13(30)14(10)31/h2-4,9-10,13-14,29-31H,5-7H2,1H3,(H2,24,25,26,28)/t9-,10-,13-,14+/m1/s1
InChIKeyXFUPOMBZIOERGG-MHWZDGSBSA-N
XLogP1.48
TPSA149.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570246) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ncccc2o1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is XFUPOMBZIOERGG-MHWZDGSBSA-N. The full InChI is InChI=1S/C19H21F3N6O4/c1-8-12(17-27-15-11(32-17)3-2-4-23-15)16(28-18(25-8)24-7-19(20,21)22)26-10-5-9(6-29)13(30)14(10)31/h2-4,9-10,13-14,29-31H,5-7H2,1H3,(H2,24,25,26,28)/t9-,10-,13-,14+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 454.41 g/mol, XLogP of 1.48, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).