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

C32H36N8O2 — CID 46237143

IUPAC1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CNCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C32H36N8O2/c1-2-40-22-29(30(38-40)23-8-10-25(11-9-23)37-32(41)36-24-6-4-3-5-7-24)27-12-13-34-31-28(27)20-26(35-31)21-33-14-15-39-16-18-42-19-17-39/h3-13,20,22,33H,2,14-19,21H2,1H3,(H,34,35)(H2,36,37,41)
InChIKeyJPQQLLUZYXRSBP-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.18
Rot. Bonds10

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

1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46237143) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46237143
Molecular FormulaC32H36N8O2
Molecular Weight564.69 g/mol
Exact Mass564.30
IUPAC Name1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CNCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C32H36N8O2/c1-2-40-22-29(30(38-40)23-8-10-25(11-9-23)37-32(41)36-24-6-4-3-5-7-24)27-12-13-34-31-28(27)20-26(35-31)21-33-14-15-39-16-18-42-19-17-39/h3-13,20,22,33H,2,14-19,21H2,1H3,(H,34,35)(H2,36,37,41)
InChIKeyJPQQLLUZYXRSBP-UHFFFAOYSA-N
XLogP5.18
TPSA112.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)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-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (CID 46237143) is 1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)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-[(2-morpholin-4-ylethylamino)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-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(CNCCN4CCOCC4)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is JPQQLLUZYXRSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-2-40-22-29(30(38-40)23-8-10-25(11-9-23)37-32(41)36-24-6-4-3-5-7-24)27-12-13-34-31-28(27)20-26(35-31)21-33-14-15-39-16-18-42-19-17-39/h3-13,20,22,33H,2,14-19,21H2,1H3,(H,34,35)(H2,36,37,41).
What are the key properties of 1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-ethyl-4-[2-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 564.69 g/mol, XLogP of 5.18, 10 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-[(2-morpholin-4-ylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46237143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).