2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C25H24F2N6O — CID 139430688

IUPAC2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3cnc(C)o3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C25H24F2N6O/c1-14-29-12-20(34-14)18-10-7-16(11-19(18)27)30-24-31-22(28-4)21-23(32-24)33(13-25(21,2)3)17-8-5-15(26)6-9-17/h5-12H,13H2,1-4H3,(H2,28,30,31,32)
InChIKeyHCMKEAULWISLHT-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.93
Rot. Bonds5

About 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 139430688) has the molecular formula C25H24F2N6O and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID139430688
Molecular FormulaC25H24F2N6O
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3cnc(C)o3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIInChI=1S/C25H24F2N6O/c1-14-29-12-20(34-14)18-10-7-16(11-19(18)27)30-24-31-22(28-4)21-23(32-24)33(13-25(21,2)3)17-8-5-15(26)6-9-17/h5-12H,13H2,1-4H3,(H2,28,30,31,32)
InChIKeyHCMKEAULWISLHT-UHFFFAOYSA-N
XLogP5.93
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-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-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 139430688) is 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-c3cnc(C)o3)c(F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1.
What is the InChIKey of 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is HCMKEAULWISLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O/c1-14-29-12-20(34-14)18-10-7-16(11-19(18)27)30-24-31-22(28-4)21-23(32-24)33(13-25(21,2)3)17-8-5-15(26)6-9-17/h5-12H,13H2,1-4H3,(H2,28,30,31,32).
What are the key properties of 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 462.50 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-fluoro-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-(4-fluorophenyl)-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 139430688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).