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

C27H31N5O2 — CID 90301745

IUPAC5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)cc(C=C)n1
InChIInChI=1S/C27H31N5O2/c1-5-22-13-20(14-23(6-2)29-22)24-15-21(16-28)27(30-26(24)19-7-8-19)31-10-11-32(18(3)17-31)25(33)9-12-34-4/h5-6,13-15,18-19H,1-2,7-12,17H2,3-4H3/t18-/m1/s1
InChIKeySGBXRGGRVWRXRB-GOSISDBHSA-N
MW457.58 g/mol
LogP4.25
Rot. Bonds8

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

5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 90301745) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID90301745
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)cc(C=C)n1
InChIInChI=1S/C27H31N5O2/c1-5-22-13-20(14-23(6-2)29-22)24-15-21(16-28)27(30-26(24)19-7-8-19)31-10-11-32(18(3)17-31)25(33)9-12-34-4/h5-6,13-15,18-19H,1-2,7-12,17H2,3-4H3/t18-/m1/s1
InChIKeySGBXRGGRVWRXRB-GOSISDBHSA-N
XLogP4.25
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
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-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-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-5-(2-methylpyrazol-3-yl)pyridine-3-carbonitrile
CID 71119233
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288553

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 90301745) is 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)CCOC)[C@H](C)C3)nc2C2CC2)cc(C=C)n1.
What is the InChIKey of 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SGBXRGGRVWRXRB-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-22-13-20(14-23(6-2)29-22)24-15-21(16-28)27(30-26(24)19-7-8-19)31-10-11-32(18(3)17-31)25(33)9-12-34-4/h5-6,13-15,18-19H,1-2,7-12,17H2,3-4H3/t18-/m1/s1.
What are the key properties of 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 457.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(ethenyl)-4-pyridinyl]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90301745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).