1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea

C34H41N9O — CID 46888385

About 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888385) has the molecular formula C34H41N9O and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
• PubChem CID: 46888385
• Molecular Formula: C34H41N9O
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.34
• IUPAC Name: 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
• SMILES: CCn1cc(-c2ccnc3[nH]c(CNCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
• InChI: InChI=1S/C34H41N9O/c1-3-43-24-31(32(40-43)25-10-12-27(13-11-25)39-34(44)38-26-8-5-4-6-9-26)29-14-16-36-33-30(29)22-28(37-33)23-35-15-7-17-42-20-18-41(2)19-21-42/h4-6,8-14,16,22,24,35H,3,7,15,17-21,23H2,1-2H3,(H,36,37)(H2,38,39,44)
• InChIKey: RDIZFHYTFVBBCX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?

The IUPAC name of 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (CID 46888385) is 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(CNCCCN4CCN(C)CC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.

What is the InChIKey of 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?

The InChIKey is RDIZFHYTFVBBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O/c1-3-43-24-31(32(40-43)25-10-12-27(13-11-25)39-34(44)38-26-8-5-4-6-9-26)29-14-16-36-33-30(29)22-28(37-33)23-35-15-7-17-42-20-18-41(2)19-21-42/h4-6,8-14,16,22,24,35H,3,7,15,17-21,23H2,1-2H3,(H,36,37)(H2,38,39,44).

What are the key properties of 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?

1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 591.76 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).