5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine

C28H25FN4O — CID 4832564

IUPAC5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C2CC2)cc1
InChIInChI=1S/C28H25FN4O/c1-18-25-26(19-12-16-22(34-2)17-13-19)32(20-14-15-20)27(23-10-6-7-11-24(23)29)30-28(25)33(31-18)21-8-4-3-5-9-21/h3-13,16-17,20,26H,14-15H2,1-2H3
InChIKeyOSDFIKJZULNZAN-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.97
Rot. Bonds5

About 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine

5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine (PubChem CID 4832564) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
PubChem CID4832564
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(C2c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C2CC2)cc1
InChIInChI=1S/C28H25FN4O/c1-18-25-26(19-12-16-22(34-2)17-13-19)32(20-14-15-20)27(23-10-6-7-11-24(23)29)30-28(25)33(31-18)21-8-4-3-5-9-21/h3-13,16-17,20,26H,14-15H2,1-2H3
InChIKeyOSDFIKJZULNZAN-UHFFFAOYSA-N
XLogP5.97
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine (CID 4832564) is 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine is COc1ccc(C2c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C2CC2)cc1.
What is the InChIKey of 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is OSDFIKJZULNZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-18-25-26(19-12-16-22(34-2)17-13-19)32(20-14-15-20)27(23-10-6-7-11-24(23)29)30-28(25)33(31-18)21-8-4-3-5-9-21/h3-13,16-17,20,26H,14-15H2,1-2H3.
What are the key properties of 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 452.53 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 4832564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).