5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C27H30N6O — CID 123761611

IUPAC5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=C)CCOC)C(C)C3)nc2C2CC2)cc(C#N)n1
InChIInChI=1S/C27H30N6O/c1-5-23-12-21(13-24(16-29)30-23)25-14-22(15-28)27(31-26(25)20-6-7-20)32-9-10-33(19(3)17-32)18(2)8-11-34-4/h5,12-14,19-20H,1-2,6-11,17H2,3-4H3
InChIKeyMLNAWKWLDJIICK-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.47
Rot. Bonds8

About 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 123761611) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID123761611
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=C)CCOC)C(C)C3)nc2C2CC2)cc(C#N)n1
InChIInChI=1S/C27H30N6O/c1-5-23-12-21(13-24(16-29)30-23)25-14-22(15-28)27(31-26(25)20-6-7-20)32-9-10-33(19(3)17-32)18(2)8-11-34-4/h5,12-14,19-20H,1-2,6-11,17H2,3-4H3
InChIKeyMLNAWKWLDJIICK-UHFFFAOYSA-N
XLogP4.47
TPSA89.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
5-(3-aminophenyl)-6-cyclopropyl-2-[(3R)-4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89304730
6-cyclopropyl-5-(2-ethenylquinolin-4-yl)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301464
6-cyclopropyl-5-(2-ethenyl-1,7-naphthyridin-4-yl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288182
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
6-cyclopropyl-2-[4-(1-cyclopropylethenyl)-3-methylpiperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 135292191
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 123663473
6-cyclopropyl-5-[(2-ethenyl-4-pyridinyl)-methylamino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 86728570

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 123761611) is 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=C)CCOC)C(C)C3)nc2C2CC2)cc(C#N)n1.
What is the InChIKey of 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MLNAWKWLDJIICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-5-23-12-21(13-24(16-29)30-23)25-14-22(15-28)27(31-26(25)20-6-7-20)32-9-10-33(19(3)17-32)18(2)8-11-34-4/h5,12-14,19-20H,1-2,6-11,17H2,3-4H3.
What are the key properties of 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 454.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-6-ethenyl-4-pyridinyl)-6-cyclopropyl-2-[4-(4-methoxybut-1-en-2-yl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123761611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).