5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide

C20H25ClN8O — CID 67389981

IUPAC5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide
SMILESCCCCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(Cl)c(NC2CC2)n1
InChIInChI=1S/C20H25ClN8O/c1-3-4-5-17-15(19(30)23-9-14-8-22-12-28(14)2)10-25-29(17)20-24-11-16(21)18(27-20)26-13-6-7-13/h8,10-13H,3-7,9H2,1-2H3,(H,23,30)(H,24,26,27)
InChIKeyBKPLGAOBEVRKIG-UHFFFAOYSA-N
MW428.93 g/mol
LogP2.90
Rot. Bonds9

About 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide

5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide (PubChem CID 67389981) has the molecular formula C20H25ClN8O and a molecular weight of 428.93 g/mol. Its IUPAC name is 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide
PubChem CID67389981
Molecular FormulaC20H25ClN8O
Molecular Weight428.93 g/mol
Exact Mass428.18
IUPAC Name5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide
SMILESCCCCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(Cl)c(NC2CC2)n1
InChIInChI=1S/C20H25ClN8O/c1-3-4-5-17-15(19(30)23-9-14-8-22-12-28(14)2)10-25-29(17)20-24-11-16(21)18(27-20)26-13-6-7-13/h8,10-13H,3-7,9H2,1-2H3,(H,23,30)(H,24,26,27)
InChIKeyBKPLGAOBEVRKIG-UHFFFAOYSA-N
XLogP2.90
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide (CID 67389981) is 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide is CCCCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(Cl)c(NC2CC2)n1.
What is the InChIKey of 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is BKPLGAOBEVRKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8O/c1-3-4-5-17-15(19(30)23-9-14-8-22-12-28(14)2)10-25-29(17)20-24-11-16(21)18(27-20)26-13-6-7-13/h8,10-13H,3-7,9H2,1-2H3,(H,23,30)(H,24,26,27).
What are the key properties of 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide?
5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 428.93 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 67389981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).