2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C20H17F3N6O — CID 134293819

IUPAC2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESC=Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C20H17F3N6O/c1-3-17-26-16-6-7-29(11-14-5-4-13(9-24-14)20(21,22)23)18(16)19(27-17)25-10-15-8-12(2)30-28-15/h3-9H,1,10-11H2,2H3,(H,25,26,27)
InChIKeyFRWSGEPIOKLESC-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.44
Rot. Bonds6

About 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 134293819) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID134293819
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESC=Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C20H17F3N6O/c1-3-17-26-16-6-7-29(11-14-5-4-13(9-24-14)20(21,22)23)18(16)19(27-17)25-10-15-8-12(2)30-28-15/h3-9H,1,10-11H2,2H3,(H,25,26,27)
InChIKeyFRWSGEPIOKLESC-UHFFFAOYSA-N
XLogP4.44
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 134293819) is 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is C=Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is FRWSGEPIOKLESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-3-17-26-16-6-7-29(11-14-5-4-13(9-24-14)20(21,22)23)18(16)19(27-17)25-10-15-8-12(2)30-28-15/h3-9H,1,10-11H2,2H3,(H,25,26,27).
What are the key properties of 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 414.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 134293819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).