(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride

C30H32ClN5O — CID 135292284

About (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride

(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride (PubChem CID 135292284) has the molecular formula C30H32ClN5O and a molecular weight of 514.07 g/mol. Its IUPAC name is (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride
• PubChem CID: 135292284
• Molecular Formula: C30H32ClN5O
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.23
• IUPAC Name: (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride
• SMILES: C/N=C(Cl)/C=C\c1ccccc1-c1cc(C#N)c(N2CCN(C(=O)C3CC3)C(C3CC3)C2)nc1C1CC1
• InChI: InChI=1S/C30H32ClN5O/c1-33-27(31)13-12-19-4-2-3-5-24(19)25-16-23(17-32)29(34-28(25)21-8-9-21)35-14-15-36(30(37)22-10-11-22)26(18-35)20-6-7-20/h2-5,12-13,16,20-22,26H,6-11,14-15,18H2,1H3/b13-12-,33-27-
• InChIKey: SDJCRBBZQSQPBU-YKGDKHKCSA-N
• XLogP: 5.62
• TPSA: 72.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride?

The IUPAC name of (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride (CID 135292284) is (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride.

What is the SMILES notation for (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride?

The canonical SMILES for (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride is C/N=C(Cl)/C=C\c1ccccc1-c1cc(C#N)c(N2CCN(C(=O)C3CC3)C(C3CC3)C2)nc1C1CC1.

What is the InChIKey of (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride?

The InChIKey is SDJCRBBZQSQPBU-YKGDKHKCSA-N. The full InChI is InChI=1S/C30H32ClN5O/c1-33-27(31)13-12-19-4-2-3-5-24(19)25-16-23(17-32)29(34-28(25)21-8-9-21)35-14-15-36(30(37)22-10-11-22)26(18-35)20-6-7-20/h2-5,12-13,16,20-22,26H,6-11,14-15,18H2,1H3/b13-12-,33-27-.

What are the key properties of (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride?

(Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride has a molecular weight of 514.07 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-[5-cyano-6-[4-(cyclopropanecarbonyl)-3-cyclopropylpiperazin-1-yl]-2-cyclopropyl-3-pyridinyl]phenyl]-N-methylprop-2-enimidoyl chloride is sourced from PubChem (CID 135292284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).