3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one

C26H32N6O — CID 67117614

IUPAC3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCN1CCN(c2ccc(C3CCCCN3c3nc(-c4ccncc4)cc(=O)n3C)cc2)CC1
InChIInChI=1S/C26H32N6O/c1-29-15-17-31(18-16-29)22-8-6-21(7-9-22)24-5-3-4-14-32(24)26-28-23(19-25(33)30(26)2)20-10-12-27-13-11-20/h6-13,19,24H,3-5,14-18H2,1-2H3
InChIKeyPAVOISZYHHEYCF-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.33
Rot. Bonds4

About 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one

3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 67117614) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
PubChem CID67117614
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCN1CCN(c2ccc(C3CCCCN3c3nc(-c4ccncc4)cc(=O)n3C)cc2)CC1
InChIInChI=1S/C26H32N6O/c1-29-15-17-31(18-16-29)22-8-6-21(7-9-22)24-5-3-4-14-32(24)26-28-23(19-25(33)30(26)2)20-10-12-27-13-11-20/h6-13,19,24H,3-5,14-18H2,1-2H3
InChIKeyPAVOISZYHHEYCF-UHFFFAOYSA-N
XLogP3.33
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one (CID 67117614) is 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one is CN1CCN(c2ccc(C3CCCCN3c3nc(-c4ccncc4)cc(=O)n3C)cc2)CC1.
What is the InChIKey of 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is PAVOISZYHHEYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-29-15-17-31(18-16-29)22-8-6-21(7-9-22)24-5-3-4-14-32(24)26-28-23(19-25(33)30(26)2)20-10-12-27-13-11-20/h6-13,19,24H,3-5,14-18H2,1-2H3.
What are the key properties of 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one?
3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 444.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 67117614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).