5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine

C42H61FN5+ — CID 123948746

IUPAC5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
SMILESCCCCC1CC2(c3cc(C45CCC(CC4)CC5)nc(-c4cc(F)c(C)c(-c5cc(N(C(C)C)C(C)C)[n+](C)n5C)c4)n3)CCC1CC2
InChIInChI=1S/C42H61FN5/c1-9-10-11-32-26-42(20-15-31(32)16-21-42)38-25-37(41-17-12-30(13-18-41)14-19-41)44-40(45-38)33-22-34(29(6)35(43)23-33)36-24-39(47(8)46(36)7)48(27(2)3)28(4)5/h22-25,27-28,30-32H,9-21,26H2,1-8H3/q+1
InChIKeyFWBMSQVHPWZEFM-UHFFFAOYSA-N
MW654.98 g/mol
LogP9.90
Rot. Bonds10

About 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine

5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine (PubChem CID 123948746) has the molecular formula C42H61FN5+ and a molecular weight of 654.98 g/mol. Its IUPAC name is 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine.

Molecular Properties

Compound Name5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
PubChem CID123948746
Molecular FormulaC42H61FN5+
Molecular Weight654.98 g/mol
Exact Mass654.49
IUPAC Name5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine
SMILESCCCCC1CC2(c3cc(C45CCC(CC4)CC5)nc(-c4cc(F)c(C)c(-c5cc(N(C(C)C)C(C)C)[n+](C)n5C)c4)n3)CCC1CC2
InChIInChI=1S/C42H61FN5/c1-9-10-11-32-26-42(20-15-31(32)16-21-42)38-25-37(41-17-12-30(13-18-41)14-19-41)44-40(45-38)33-22-34(29(6)35(43)23-33)36-24-39(47(8)46(36)7)48(27(2)3)28(4)5/h22-25,27-28,30-32H,9-21,26H2,1-8H3/q+1
InChIKeyFWBMSQVHPWZEFM-UHFFFAOYSA-N
XLogP9.90
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.98
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dimethylphenyl)-4-(3,3-dimethylpiperidin-1-yl)-6-(2,5-dimethylpyrazol-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240426
2-(2,6-dimethylphenyl)-4-(3,3-dimethylpiperidin-1-yl)-6-(1-methyl-3-propan-2-ylpyrazol-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71240451
N-benzyl-2-(4-tert-butylphenyl)-N,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16014553
US11186582, Example 163
CID 118471714
2-(4-tert-butylphenyl)-5-methyl-N,N-dipropyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 16014551
1-benzyl-6-(4-methylphenyl)-3-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 23604755
N-benzyl-N,5-dimethyl-2-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 23608604
6-(3,4-dimethylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 19497843
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-3-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine
CID 19497887
1-butyl-6-(3,4-dimethylphenyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 19589079
12-(3-Ethyl-2,4,6-trimethylphenyl)-4,8-dimethyl-13-[[3-(trifluoromethyl)phenyl]methyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 22341348
6-(2-Fluoro-4,6-dimethylphenyl)-5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 58964844

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
The IUPAC name of 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine (CID 123948746) is 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine.
What is the SMILES notation for 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
The canonical SMILES for 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine is CCCCC1CC2(c3cc(C45CCC(CC4)CC5)nc(-c4cc(F)c(C)c(-c5cc(N(C(C)C)C(C)C)[n+](C)n5C)c4)n3)CCC1CC2.
What is the InChIKey of 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
The InChIKey is FWBMSQVHPWZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61FN5/c1-9-10-11-32-26-42(20-15-31(32)16-21-42)38-25-37(41-17-12-30(13-18-41)14-19-41)44-40(45-38)33-22-34(29(6)35(43)23-33)36-24-39(47(8)46(36)7)48(27(2)3)28(4)5/h22-25,27-28,30-32H,9-21,26H2,1-8H3/q+1.
What are the key properties of 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine?
5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine has a molecular weight of 654.98 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(1-bicyclo[2.2.2]octanyl)-6-(3-butyl-1-bicyclo[2.2.2]octanyl)pyrimidin-2-yl]-3-fluoro-2-methylphenyl]-1,2-dimethyl-N,N-di(propan-2-yl)pyrazol-2-ium-3-amine is sourced from PubChem (CID 123948746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).