2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C19H17F3N6O — CID 71201192

IUPAC2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1noc(C)c1-c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIInChI=1S/C19H17F3N6O/c1-10-15(11(2)29-28-10)12-3-5-13(6-4-12)25-18-26-16-14(7-8-23-16)17(27-18)24-9-19(20,21)22/h3-8H,9H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyMXNNEKXSRRNNSU-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.95
Rot. Bonds5

About 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201192) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID71201192
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1noc(C)c1-c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIInChI=1S/C19H17F3N6O/c1-10-15(11(2)29-28-10)12-3-5-13(6-4-12)25-18-26-16-14(7-8-23-16)17(27-18)24-9-19(20,21)22/h3-8H,9H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyMXNNEKXSRRNNSU-UHFFFAOYSA-N
XLogP4.95
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201192) is 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1noc(C)c1-c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1.
What is the InChIKey of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is MXNNEKXSRRNNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-10-15(11(2)29-28-10)12-3-5-13(6-4-12)25-18-26-16-14(7-8-23-16)17(27-18)24-9-19(20,21)22/h3-8H,9H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 402.38 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).