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

C17H14F3N7O — CID 71201154

IUPAC2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1nnc(-c2ccc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)cc2)o1
InChIInChI=1S/C17H14F3N7O/c1-9-26-27-15(28-9)10-2-4-11(5-3-10)23-16-24-13-12(6-7-21-13)14(25-16)22-8-17(18,19)20/h2-7H,8H2,1H3,(H3,21,22,23,24,25)
InChIKeyXYLPBCYLRZIZQI-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.03
Rot. Bonds5

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

2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201154) has the molecular formula C17H14F3N7O and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID71201154
Molecular FormulaC17H14F3N7O
Molecular Weight389.34 g/mol
Exact Mass389.12
IUPAC Name2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1nnc(-c2ccc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)cc2)o1
InChIInChI=1S/C17H14F3N7O/c1-9-26-27-15(28-9)10-2-4-11(5-3-10)23-16-24-13-12(6-7-21-13)14(25-16)22-8-17(18,19)20/h2-7H,8H2,1H3,(H3,21,22,23,24,25)
InChIKeyXYLPBCYLRZIZQI-UHFFFAOYSA-N
XLogP4.03
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine 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 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201154) is 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-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-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1nnc(-c2ccc(Nc3nc(NCC(F)(F)F)c4cc[nH]c4n3)cc2)o1.
What is the InChIKey of 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is XYLPBCYLRZIZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O/c1-9-26-27-15(28-9)10-2-4-11(5-3-10)23-16-24-13-12(6-7-21-13)14(25-16)22-8-17(18,19)20/h2-7H,8H2,1H3,(H3,21,22,23,24,25).
What are the key properties of 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 389.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).