6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]

C21H27FN4 — CID 9114425

IUPAC6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]
SMILESCC1CCC2(CC1)c1cnn(C(C)C)c1N=C(c1ccc(F)cc1)N2C
InChIInChI=1S/C21H27FN4/c1-14(2)26-20-18(13-23-26)21(11-9-15(3)10-12-21)25(4)19(24-20)16-5-7-17(22)8-6-16/h5-8,13-15H,9-12H2,1-4H3
InChIKeyGGSMOPIEOMNOIZ-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.03
Rot. Bonds2

About 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]

6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine] (PubChem CID 9114425) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine].

Molecular Properties

Compound Name6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]
PubChem CID9114425
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]
SMILESCC1CCC2(CC1)c1cnn(C(C)C)c1N=C(c1ccc(F)cc1)N2C
InChIInChI=1S/C21H27FN4/c1-14(2)26-20-18(13-23-26)21(11-9-15(3)10-12-21)25(4)19(24-20)16-5-7-17(22)8-6-16/h5-8,13-15H,9-12H2,1-4H3
InChIKeyGGSMOPIEOMNOIZ-UHFFFAOYSA-N
XLogP5.03
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]?
The IUPAC name of 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine] (CID 9114425) is 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine].
What is the SMILES notation for 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]?
The canonical SMILES for 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine] is CC1CCC2(CC1)c1cnn(C(C)C)c1N=C(c1ccc(F)cc1)N2C.
What is the InChIKey of 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]?
The InChIKey is GGSMOPIEOMNOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4/c1-14(2)26-20-18(13-23-26)21(11-9-15(3)10-12-21)25(4)19(24-20)16-5-7-17(22)8-6-16/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine]?
6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine] has a molecular weight of 354.47 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-fluorophenyl)-4,5'-dimethyl-1'-propan-2-ylspiro[cyclohexane-1,4'-pyrazolo[5,4-d]pyrimidine] is sourced from PubChem (CID 9114425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).