1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

C30H34N8O — CID 46237141

About 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46237141) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
• PubChem CID: 46237141
• Molecular Formula: C30H34N8O
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.29
• IUPAC Name: 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
• SMILES: CCn1cc(-c2ccnc3[nH]c(CNCCN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
• InChI: InChI=1S/C30H34N8O/c1-4-38-20-27(25-14-15-32-29-26(25)18-24(33-29)19-31-16-17-37(2)3)28(36-38)21-10-12-23(13-11-21)35-30(39)34-22-8-6-5-7-9-22/h5-15,18,20,31H,4,16-17,19H2,1-3H3,(H,32,33)(H2,34,35,39)
• InChIKey: DQJRSRINKOLTGU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?

The IUPAC name of 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (CID 46237141) is 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(CNCCN(C)C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.

What is the InChIKey of 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?

The InChIKey is DQJRSRINKOLTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-4-38-20-27(25-14-15-32-29-26(25)18-24(33-29)19-31-16-17-37(2)3)28(36-38)21-10-12-23(13-11-21)35-30(39)34-22-8-6-5-7-9-22/h5-15,18,20,31H,4,16-17,19H2,1-3H3,(H,32,33)(H2,34,35,39).

What are the key properties of 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?

1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 522.66 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[[2-(dimethylamino)ethylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46237141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).