N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

C26H27N7O2 — CID 90545806

IUPACN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)[nH]n1
InChIInChI=1S/C26H27N7O2/c1-35-23-10-6-5-9-20(23)21-15-22(31-30-21)26(34)29-24-16-25(28-18-27-24)33-13-11-32(12-14-33)17-19-7-3-2-4-8-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,30,31)(H,27,28,29,34)
InChIKeyJRQWVUNDANJYPC-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.45
Rot. Bonds7

About N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90545806) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90545806
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)[nH]n1
InChIInChI=1S/C26H27N7O2/c1-35-23-10-6-5-9-20(23)21-15-22(31-30-21)26(34)29-24-16-25(28-18-27-24)33-13-11-32(12-14-33)17-19-7-3-2-4-8-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,30,31)(H,27,28,29,34)
InChIKeyJRQWVUNDANJYPC-UHFFFAOYSA-N
XLogP3.45
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-dimethoxyphenyl)-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 90546079
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methylphenyl)urea
CID 71795030
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 90545579
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 71795002
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-phenoxyethyl)urea
CID 90545898
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoxaline-6-carboxamide
CID 90545791
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-chlorophenoxy)acetamide
CID 90545647
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 71795031
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90545831
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90545806) is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)Nc2cc(N3CCN(Cc4ccccc4)CC3)ncn2)[nH]n1.
What is the InChIKey of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JRQWVUNDANJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-35-23-10-6-5-9-20(23)21-15-22(31-30-21)26(34)29-24-16-25(28-18-27-24)33-13-11-32(12-14-33)17-19-7-3-2-4-8-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,30,31)(H,27,28,29,34).
What are the key properties of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90545806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).