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

C28H25FN4O — CID 2538108

IUPAC(4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc([C@@H]2c3c(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/t26-/m1/s1
InChIKeyOSDFIKJZULNZAN-AREMUKBSSA-N
MW452.53 g/mol
LogP5.97
Rot. Bonds5

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

(4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine (PubChem CID 2538108) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name(4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
PubChem CID2538108
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name(4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc([C@@H]2c3c(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/t26-/m1/s1
InChIKeyOSDFIKJZULNZAN-AREMUKBSSA-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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Related Compounds

(4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
CID 2455127
(4S)-4-(4-methoxyphenyl)-3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 2088681
10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 3393688
(17R)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 2007331
N-(2,4-dimethoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 3739732
2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4082854
N-(3-methoxyphenyl)-15-methyl-13,17-diphenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 5183560
1-[(16R)-16-(4-methoxyphenyl)-14-methyl-12-(2-methylphenyl)-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-8-yl]ethanone
CID 2483865
6'-(2-fluorophenyl)-3',5'-dimethyl-1'-phenylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]
CID 2465684
4-(2-methoxyphenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4545670
4-[(4S)-1-(4-fluorophenyl)-3-methyl-6-phenyl-4H-pyrazolo[5,4-d][1,3]thiazin-4-yl]-2-methoxyphenol
CID 26415965
(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892384

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine (CID 2538108) is (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine is COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C2CC2)cc1.
What is the InChIKey of (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is OSDFIKJZULNZAN-AREMUKBSSA-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/t26-/m1/s1.
What are the key properties of (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?
(4R)-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 (4R)-5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2538108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).