1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile

C26H30ClN7O — CID 142990648

IUPAC1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile
SMILESCC1CN(c2ncccc2Cl)CCN1.Cc1cc(-c2ccc(C#N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C16H16N4O.C10H14ClN3/c1-12-10-15(14-4-2-13(11-17)3-5-14)19-16(18-12)20-6-8-21-9-7-20;1-8-7-14(6-5-12-8)10-9(11)3-2-4-13-10/h2-5,10H,6-9H2,1H3;2-4,8,12H,5-7H2,1H3
InChIKeyNBZVXPYROKCTMC-UHFFFAOYSA-N
MW492.03 g/mol
LogP3.69
Rot. Bonds3

About 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile

1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile (PubChem CID 142990648) has the molecular formula C26H30ClN7O and a molecular weight of 492.03 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile
PubChem CID142990648
Molecular FormulaC26H30ClN7O
Molecular Weight492.03 g/mol
Exact Mass491.22
IUPAC Name1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile
SMILESCC1CN(c2ncccc2Cl)CCN1.Cc1cc(-c2ccc(C#N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C16H16N4O.C10H14ClN3/c1-12-10-15(14-4-2-13(11-17)3-5-14)19-16(18-12)20-6-8-21-9-7-20;1-8-7-14(6-5-12-8)10-9(11)3-2-4-13-10/h2-5,10H,6-9H2,1H3;2-4,8,12H,5-7H2,1H3
InChIKeyNBZVXPYROKCTMC-UHFFFAOYSA-N
XLogP3.69
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(4-ethylphenyl)pyrimidin-2-yl]morpholine
CID 90999058
2-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 58826334
4-[4-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-ethoxyphenyl)pyrimidin-2-yl]morpholine
CID 90856244
6-(4-methylphenyl)-2-morpholin-4-ylpyrimidine-4-carbonitrile
CID 39380254
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile
CID 133274035
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
3-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 155800265
4-(3-chloro-4-fluorophenyl)-6-[4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 90804679
2-morpholin-4-yl-6-phenylpyrimidine-4-carbonitrile
CID 698584
4-(4-fluorophenyl)-6-methyl-2-piperazin-1-ylpyrimidine
CID 95430396
1-(3-bromo-2-pyridinyl)-3-methylpiperazine
CID 62478564
1-(3-fluoro-2-pyridinyl)-3-methylpiperazine
CID 62734907

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile (CID 142990648) is 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile is CC1CN(c2ncccc2Cl)CCN1.Cc1cc(-c2ccc(C#N)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile?
The InChIKey is NBZVXPYROKCTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O.C10H14ClN3/c1-12-10-15(14-4-2-13(11-17)3-5-14)19-16(18-12)20-6-8-21-9-7-20;1-8-7-14(6-5-12-8)10-9(11)3-2-4-13-10/h2-5,10H,6-9H2,1H3;2-4,8,12H,5-7H2,1H3.
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile?
1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile has a molecular weight of 492.03 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 142990648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).