4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C25H27N7O — CID 68568098

IUPAC4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2[nH]ncc2-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C25H27N7O/c1-31-13-15-32(16-14-31)20-7-5-19(6-8-20)28-25-26-12-11-23(29-25)22-17-27-30-24(22)18-3-9-21(33-2)10-4-18/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyAFCBGFXZFDWWTP-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.04
Rot. Bonds6

About 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 68568098) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID68568098
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2[nH]ncc2-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1
InChIInChI=1S/C25H27N7O/c1-31-13-15-32(16-14-31)20-7-5-19(6-8-20)28-25-26-12-11-23(29-25)22-17-27-30-24(22)18-3-9-21(33-2)10-4-18/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyAFCBGFXZFDWWTP-UHFFFAOYSA-N
XLogP4.04
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine 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 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 68568098) is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is COc1ccc(-c2[nH]ncc2-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is AFCBGFXZFDWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-31-13-15-32(16-14-31)20-7-5-19(6-8-20)28-25-26-12-11-23(29-25)22-17-27-30-24(22)18-3-9-21(33-2)10-4-18/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 441.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 68568098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).