N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

C27H28N8O — CID 138605107

About N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (PubChem CID 138605107) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
• PubChem CID: 138605107
• Molecular Formula: C27H28N8O
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
• SMILES: C=N/C(=C\c1cc(-c2cnc3[nH]ccc3c2)ncc1C)NC(=O)c1ccnc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C27H28N8O/c1-18-16-31-23(22-12-19-4-7-30-26(19)32-17-22)13-21(18)14-24(28-2)33-27(36)20-5-6-29-25(15-20)35-10-8-34(3)9-11-35/h4-7,12-17H,2,8-11H2,1,3H3,(H,30,32)(H,33,36)/b24-14+
• InChIKey: ZGKNJCAELXBKIB-ZVHZXABRSA-N
• XLogP: 3.51
• TPSA: 102.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?

The IUPAC name of N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide (CID 138605107) is N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is C=N/C(=C\c1cc(-c2cnc3[nH]ccc3c2)ncc1C)NC(=O)c1ccnc(N2CCN(C)CC2)c1.

What is the InChIKey of N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?

The InChIKey is ZGKNJCAELXBKIB-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H28N8O/c1-18-16-31-23(22-12-19-4-7-30-26(19)32-17-22)13-21(18)14-24(28-2)33-27(36)20-5-6-29-25(15-20)35-10-8-34(3)9-11-35/h4-7,12-17H,2,8-11H2,1,3H3,(H,30,32)(H,33,36)/b24-14+.

What are the key properties of N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide?

N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(methylideneamino)-2-[5-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-pyridinyl]ethenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 138605107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).