N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide

C28H32N10O — CID 90545831

IUPACN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)C1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C28H32N10O/c39-28(23-7-11-36(12-8-23)26-18-27(32-21-31-26)38-10-4-9-33-38)34-24-17-25(30-20-29-24)37-15-13-35(14-16-37)19-22-5-2-1-3-6-22/h1-6,9-10,17-18,20-21,23H,7-8,11-16,19H2,(H,29,30,34,39)
InChIKeyPQQOYWBMAZVLER-UHFFFAOYSA-N
MW524.63 g/mol
LogP2.63
Rot. Bonds7

About N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide

N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 90545831) has the molecular formula C28H32N10O and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID90545831
Molecular FormulaC28H32N10O
Molecular Weight524.63 g/mol
Exact Mass524.28
IUPAC NameN-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)C1CCN(c2cc(-n3cccn3)ncn2)CC1
InChIInChI=1S/C28H32N10O/c39-28(23-7-11-36(12-8-23)26-18-27(32-21-31-26)38-10-4-9-33-38)34-24-17-25(30-20-29-24)37-15-13-35(14-16-37)19-22-5-2-1-3-6-22/h1-6,9-10,17-18,20-21,23H,7-8,11-16,19H2,(H,29,30,34,39)
InChIKeyPQQOYWBMAZVLER-UHFFFAOYSA-N
XLogP2.63
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(4-benzylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidine
CID 10805650
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-cyclohexylurea
CID 90545849
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(3-methylphenyl)acetamide
CID 90545602
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoxaline-6-carboxamide
CID 90545791
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-phenylpiperazin-1-yl)pyrimidin-4-yl]cyclohexanecarboxamide
CID 90545334
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 71795002
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-thiophen-2-ylurea
CID 71795031
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 154581224
[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 121168758

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide (CID 90545831) is N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide is O=C(Nc1cc(N2CCN(Cc3ccccc3)CC2)ncn1)C1CCN(c2cc(-n3cccn3)ncn2)CC1.
What is the InChIKey of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is PQQOYWBMAZVLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O/c39-28(23-7-11-36(12-8-23)26-18-27(32-21-31-26)38-10-4-9-33-38)34-24-17-25(30-20-29-24)37-15-13-35(14-16-37)19-22-5-2-1-3-6-22/h1-6,9-10,17-18,20-21,23H,7-8,11-16,19H2,(H,29,30,34,39).
What are the key properties of N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide?
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 90545831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).