N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine

C28H34N6 — CID 146274984

About N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine

N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 146274984) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 146274984
• Molecular Formula: C28H34N6
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.28
• IUPAC Name: N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine
• SMILES: CNCCNCc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
• InChI: InChI=1S/C28H34N6/c1-29-11-12-30-18-21-3-5-23(6-4-21)27-20-32-28-26(27)17-24(19-31-28)22-7-9-25(10-8-22)34-15-13-33(2)14-16-34/h3-10,17,19-20,29-30H,11-16,18H2,1-2H3,(H,31,32)
• InChIKey: ZPVYBRMQZONWBJ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 59.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine (CID 146274984) is N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine is CNCCNCc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1.

What is the InChIKey of N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine?

The InChIKey is ZPVYBRMQZONWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-29-11-12-30-18-21-3-5-23(6-4-21)27-20-32-28-26(27)17-24(19-31-28)22-7-9-25(10-8-22)34-15-13-33(2)14-16-34/h3-10,17,19-20,29-30H,11-16,18H2,1-2H3,(H,31,32).

What are the key properties of N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine?

N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 454.62 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N'-[[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 146274984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).