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

C25H27N5O2 — CID 123895852

IUPAC6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)C4(O)CC4)C(C)C3)nc2C2CC2)ccn1
InChIInChI=1S/C25H27N5O2/c1-3-20-12-18(6-9-27-20)21-13-19(14-26)23(28-22(21)17-4-5-17)29-10-11-30(16(2)15-29)24(31)25(32)7-8-25/h3,6,9,12-13,16-17,32H,1,4-5,7-8,10-11,15H2,2H3
InChIKeyLVOXHFTWCWQRGD-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.10
Rot. Bonds5

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

6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 123895852) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID123895852
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)C4(O)CC4)C(C)C3)nc2C2CC2)ccn1
InChIInChI=1S/C25H27N5O2/c1-3-20-12-18(6-9-27-20)21-13-19(14-26)23(28-22(21)17-4-5-17)29-10-11-30(16(2)15-29)24(31)25(32)7-8-25/h3,6,9,12-13,16-17,32H,1,4-5,7-8,10-11,15H2,2H3
InChIKeyLVOXHFTWCWQRGD-UHFFFAOYSA-N
XLogP3.10
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288418
6-cyclopropyl-2-[4-(1-cyclopropylethenyl)-3-methylpiperazin-1-yl]-5-(2-ethenyl-4-pyridinyl)pyridine-3-carbonitrile
CID 135292191
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
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-[(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
disodium;[3-[(2R)-4-[3-cyano-6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-pyridinyl]-2-cyclopropylpiperazin-1-yl]-3-oxopropyl] phosphate
CID 140648306
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-5-(4-ethenyl-2-pyridinyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 123352521
6-cyclopropyl-5-[(2-ethenyl-4-pyridinyl)-methylamino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 86728570
2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 123895852) is 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C=Cc1cc(-c2cc(C#N)c(N3CCN(C(=O)C4(O)CC4)C(C)C3)nc2C2CC2)ccn1.
What is the InChIKey of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is LVOXHFTWCWQRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-3-20-12-18(6-9-27-20)21-13-19(14-26)23(28-22(21)17-4-5-17)29-10-11-30(16(2)15-29)24(31)25(32)7-8-25/h3,6,9,12-13,16-17,32H,1,4-5,7-8,10-11,15H2,2H3.
What are the key properties of 6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-cyclopropyl-5-(2-ethenyl-4-pyridinyl)-2-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 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-[4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 123895852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).