2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile

C24H36N6O2 — CID 123286990

IUPAC2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile
SMILESCCCC(OCCNN)c1cc(C#N)c(N2CCN(C(=O)C3CC3)C(C)C2)nc1C1CC1
InChIInChI=1S/C24H36N6O2/c1-3-4-21(32-12-9-27-26)20-13-19(14-25)23(28-22(20)17-5-6-17)29-10-11-30(16(2)15-29)24(31)18-7-8-18/h13,16-18,21,27H,3-12,15,26H2,1-2H3
InChIKeyHJSDUQXTCBUKSG-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.60
Rot. Bonds10

About 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile

2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile (PubChem CID 123286990) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile
PubChem CID123286990
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile
SMILESCCCC(OCCNN)c1cc(C#N)c(N2CCN(C(=O)C3CC3)C(C)C2)nc1C1CC1
InChIInChI=1S/C24H36N6O2/c1-3-4-21(32-12-9-27-26)20-13-19(14-25)23(28-22(20)17-5-6-17)29-10-11-30(16(2)15-29)24(31)18-7-8-18/h13,16-18,21,27H,3-12,15,26H2,1-2H3
InChIKeyHJSDUQXTCBUKSG-UHFFFAOYSA-N
XLogP2.60
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-(4-fluorophenyl)pyridine-3-carbonitrile
CID 71119076
N-[4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]acetamide
CID 90301565
4-[5-cyano-2-cyclopropyl-6-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-3-pyridinyl]benzamide
CID 71119558
6-cyclopropyl-5-(3-ethylphenyl)-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 135292165
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-(2-ethenyl-4-pyridinyl)-2-[(3R)-4-(2-ethoxyacetyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89300113
6-cyclopropyl-5-[(4-ethynyl-2-pyridinyl)amino]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288290
2-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-6-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 71119303
5-(2-amino-1,3-benzothiazol-6-yl)-6-cyclopropyl-2-[4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 89288553
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
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-(4-fluoroanilino)-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 90301820

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile (CID 123286990) is 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile is CCCC(OCCNN)c1cc(C#N)c(N2CCN(C(=O)C3CC3)C(C)C2)nc1C1CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile?
The InChIKey is HJSDUQXTCBUKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-3-4-21(32-12-9-27-26)20-13-19(14-25)23(28-22(20)17-5-6-17)29-10-11-30(16(2)15-29)24(31)18-7-8-18/h13,16-18,21,27H,3-12,15,26H2,1-2H3.
What are the key properties of 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile?
2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile has a molecular weight of 440.59 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-6-cyclopropyl-5-[1-(2-hydrazinylethoxy)butyl]pyridine-3-carbonitrile is sourced from PubChem (CID 123286990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).