4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide

C26H32F3N5O2 — CID 40908543

IUPAC4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)CC1
InChIInChI=1S/C26H32F3N5O2/c1-2-3-5-18-8-10-20(11-9-18)24(35)30-12-13-34-23-22(15-32-34)25(36)33(17-31-23)16-19-6-4-7-21(14-19)26(27,28)29/h4,6-7,14-15,17-18,20H,2-3,5,8-13,16H2,1H3,(H,30,35)
InChIKeySCSFXEVMRZDCMG-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.77
Rot. Bonds9

About 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide

4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 40908543) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID40908543
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)CC1
InChIInChI=1S/C26H32F3N5O2/c1-2-3-5-18-8-10-20(11-9-18)24(35)30-12-13-34-23-22(15-32-34)25(36)33(17-31-23)16-19-6-4-7-21(14-19)26(27,28)29/h4,6-7,14-15,17-18,20H,2-3,5,8-13,16H2,1H3,(H,30,35)
InChIKeySCSFXEVMRZDCMG-UHFFFAOYSA-N
XLogP4.77
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide 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

4-butyl-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 42391264
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 40908753
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 41231661
3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908564
4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908558
N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
CID 42391549
N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 42391678
2,2-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 42391944
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
CID 41232209
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391127
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (CID 40908543) is 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)CC1.
What is the InChIKey of 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is SCSFXEVMRZDCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-2-3-5-18-8-10-20(11-9-18)24(35)30-12-13-34-23-22(15-32-34)25(36)33(17-31-23)16-19-6-4-7-21(14-19)26(27,28)29/h4,6-7,14-15,17-18,20H,2-3,5,8-13,16H2,1H3,(H,30,35).
What are the key properties of 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 40908543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).