3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride

C24H32Cl3N7O — CID 162305337

IUPAC3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C24H29N7O.3ClH/c1-29-23(32)15-21(20-9-10-25-17-27-20)28-24(29)31-14-11-26-22(16-31)18-5-7-19(8-6-18)30-12-3-2-4-13-30;;;/h5-10,15,17,22,26H,2-4,11-14,16H2,1H3;3*1H/t22-;;;/m1.../s1
InChIKeyIABPERKGYKYLTJ-YJZWPAEXSA-N
MW540.93 g/mol
LogP3.64
Rot. Bonds4

About 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride

3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride (PubChem CID 162305337) has the molecular formula C24H32Cl3N7O and a molecular weight of 540.93 g/mol. Its IUPAC name is 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride.

Molecular Properties

Compound Name3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride
PubChem CID162305337
Molecular FormulaC24H32Cl3N7O
Molecular Weight540.93 g/mol
Exact Mass539.17
IUPAC Name3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C24H29N7O.3ClH/c1-29-23(32)15-21(20-9-10-25-17-27-20)28-24(29)31-14-11-26-22(16-31)18-5-7-19(8-6-18)30-12-3-2-4-13-30;;;/h5-10,15,17,22,26H,2-4,11-14,16H2,1H3;3*1H/t22-;;;/m1.../s1
InChIKeyIABPERKGYKYLTJ-YJZWPAEXSA-N
XLogP3.64
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride?
The IUPAC name of 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride (CID 162305337) is 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride.
What is the SMILES notation for 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride?
The canonical SMILES for 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride is Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCCCC4)cc3)C2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride?
The InChIKey is IABPERKGYKYLTJ-YJZWPAEXSA-N. The full InChI is InChI=1S/C24H29N7O.3ClH/c1-29-23(32)15-21(20-9-10-25-17-27-20)28-24(29)31-14-11-26-22(16-31)18-5-7-19(8-6-18)30-12-3-2-4-13-30;;;/h5-10,15,17,22,26H,2-4,11-14,16H2,1H3;3*1H/t22-;;;/m1.../s1.
What are the key properties of 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride?
3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride has a molecular weight of 540.93 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride is sourced from PubChem (CID 162305337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).