2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride

C27H38Cl4N6O — CID 157468847

IUPAC2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride
SMILESCN(C)[C@@H]1CCC(c2ccc([C@H]3CN(c4nc(-c5ccncc5)cc(=O)n4C)CCN3)cc2)C1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H34N6O.4ClH/c1-31(2)23-9-8-22(16-23)19-4-6-20(7-5-19)25-18-33(15-14-29-25)27-30-24(17-26(34)32(27)3)21-10-12-28-13-11-21;;;;/h4-7,10-13,17,22-23,25,29H,8-9,14-16,18H2,1-3H3;4*1H/t22?,23-,25-;;;;/m1..../s1
InChIKeyHPSHPYBRXIWKFW-QCJZXWPBSA-N
MW604.45 g/mol
LogP4.88
Rot. Bonds5

About 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride

2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride (PubChem CID 157468847) has the molecular formula C27H38Cl4N6O and a molecular weight of 604.45 g/mol. Its IUPAC name is 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride
PubChem CID157468847
Molecular FormulaC27H38Cl4N6O
Molecular Weight604.45 g/mol
Exact Mass602.19
IUPAC Name2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride
SMILESCN(C)[C@@H]1CCC(c2ccc([C@H]3CN(c4nc(-c5ccncc5)cc(=O)n4C)CCN3)cc2)C1.Cl.Cl.Cl.Cl
InChIInChI=1S/C27H34N6O.4ClH/c1-31(2)23-9-8-22(16-23)19-4-6-20(7-5-19)25-18-33(15-14-29-25)27-30-24(17-26(34)32(27)3)21-10-12-28-13-11-21;;;;/h4-7,10-13,17,22-23,25,29H,8-9,14-16,18H2,1-3H3;4*1H/t22?,23-,25-;;;;/m1..../s1
InChIKeyHPSHPYBRXIWKFW-QCJZXWPBSA-N
XLogP4.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-2-[(3S)-3-[4-(4-phenylpiperazin-1-yl)phenyl]piperazin-1-yl]-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride
CID 162309435
2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11269073
3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]-6-pyrimidin-4-ylpyrimidin-4-one;trihydrochloride
CID 162305337
2-[3-(2-methoxy-5-pyrrolidin-1-ylphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11166753
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride
CID 66594702
6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride
CID 127036124
2-[(3S)-3-(4-chlorophenyl)-5-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 91456460
6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-(4-hydroxypiperidin-1-yl)phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one
CID 11648360
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]piperazin-1-yl]pyrimidin-4-one
CID 70326849
2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11778570
2-[3-(4-butanimidoylphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 174487244
3-methyl-2-(3-phenylmethoxypyrrolidin-1-yl)-6-pyridin-4-ylpyrimidin-4-one
CID 25002829

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?
The IUPAC name of 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride (CID 157468847) is 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride.
What is the SMILES notation for 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?
The canonical SMILES for 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride is CN(C)[C@@H]1CCC(c2ccc([C@H]3CN(c4nc(-c5ccncc5)cc(=O)n4C)CCN3)cc2)C1.Cl.Cl.Cl.Cl.
What is the InChIKey of 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?
The InChIKey is HPSHPYBRXIWKFW-QCJZXWPBSA-N. The full InChI is InChI=1S/C27H34N6O.4ClH/c1-31(2)23-9-8-22(16-23)19-4-6-20(7-5-19)25-18-33(15-14-29-25)27-30-24(17-26(34)32(27)3)21-10-12-28-13-11-21;;;;/h4-7,10-13,17,22-23,25,29H,8-9,14-16,18H2,1-3H3;4*1H/t22?,23-,25-;;;;/m1..../s1.
What are the key properties of 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride?
2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride has a molecular weight of 604.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-[(3R)-3-(dimethylamino)cyclopentyl]phenyl]piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;tetrahydrochloride is sourced from PubChem (CID 157468847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).