6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C25H29N5O2 — CID 89300113

IUPAC6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COCC)[C@H](C)C3)nc2C2CC2)ccn1
InChIInChI=1S/C25H29N5O2/c1-4-21-12-19(8-9-27-21)22-13-20(14-26)25(28-24(22)18-6-7-18)29-10-11-30(17(3)15-29)23(31)16-32-5-2/h4,8-9,12-13,17-18H,1,5-7,10-11,15-16H2,2-3H3/t17-/m1/s1
InChIKeyTUAXAYVLIIEBDZ-QGZVFWFLSA-N
MW431.54 g/mol
LogP3.61
Rot. Bonds7

About 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 89300113) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID89300113
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COCC)[C@H](C)C3)nc2C2CC2)ccn1
InChIInChI=1S/C25H29N5O2/c1-4-21-12-19(8-9-27-21)22-13-20(14-26)25(28-24(22)18-6-7-18)29-10-11-30(17(3)15-29)23(31)16-32-5-2/h4,8-9,12-13,17-18H,1,5-7,10-11,15-16H2,2-3H3/t17-/m1/s1
InChIKeyTUAXAYVLIIEBDZ-QGZVFWFLSA-N
XLogP3.61
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123895852
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288418
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(2-methoxyacetyl)-3-propan-2-ylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123446459
6-cyclopropyl-2-[4-(1-cyclopropylethenyl)-3-methylpiperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 135292191
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301745
6-cyclopropyl-2-[(3R)-3-cyclopropyl-4-(3-hydroxypropanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 90305585
6-cyclopropyl-2-[3-cyclopropyl-4-(4-methoxybutanoyl)piperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 123663473
6-cyclopropyl-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate
CID 140648306
6-cyclopropyl-5-[(2-ethenyl-4-pyridinyl)-methylamino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 86728570
6-cyclopropyl-5-(2-ethenyl-1,8-naphthyridin-4-yl)-2-[(3R)-4-(3-hydroxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288217
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 89300113) is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)COCC)[C@H](C)C3)nc2C2CC2)ccn1.
What is the InChIKey of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is TUAXAYVLIIEBDZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-4-21-12-19(8-9-27-21)22-13-20(14-26)25(28-24(22)18-6-7-18)29-10-11-30(17(3)15-29)23(31)16-32-5-2/h4,8-9,12-13,17-18H,1,5-7,10-11,15-16H2,2-3H3/t17-/m1/s1.
What are the key properties of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 431.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89300113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).