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

C19H21F3N6O4 — CID 76832954

IUPAC3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(NC2CC(CO)C(O)C2O)c1-c1nc2cnccc2o1
InChIInChI=1S/C19H21F3N6O4/c1-8-13(17-27-11-5-23-3-2-12(11)32-17)16(28-18(25-8)24-7-19(20,21)22)26-10-4-9(6-29)14(30)15(10)31/h2-3,5,9-10,14-15,29-31H,4,6-7H2,1H3,(H2,24,25,26,28)
InChIKeyCEXAEFKJODNJBM-UHFFFAOYSA-N
MW454.41 g/mol
LogP1.48
Rot. Bonds6

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

3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 76832954) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID76832954
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(NC2CC(CO)C(O)C2O)c1-c1nc2cnccc2o1
InChIInChI=1S/C19H21F3N6O4/c1-8-13(17-27-11-5-23-3-2-12(11)32-17)16(28-18(25-8)24-7-19(20,21)22)26-10-4-9(6-29)14(30)15(10)31/h2-3,5,9-10,14-15,29-31H,4,6-7H2,1H3,(H2,24,25,26,28)
InChIKeyCEXAEFKJODNJBM-UHFFFAOYSA-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 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 76832954) is 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(NC2CC(CO)C(O)C2O)c1-c1nc2cnccc2o1.
What is the InChIKey of 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is CEXAEFKJODNJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O4/c1-8-13(17-27-11-5-23-3-2-12(11)32-17)16(28-18(25-8)24-7-19(20,21)22)26-10-4-9(6-29)14(30)15(10)31/h2-3,5,9-10,14-15,29-31H,4,6-7H2,1H3,(H2,24,25,26,28).
What are the key properties of 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]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 3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 76832954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).