1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

C38H40N8O4S — CID 46237017

IUPAC1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3c2cc(CNCCN2CCOCC2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C38H40N8O4S/c1-2-45-27-35(36(43-45)28-13-15-30(16-14-28)42-38(47)41-29-9-5-3-6-10-29)33-17-18-40-37-34(33)25-31(26-39-19-20-44-21-23-50-24-22-44)46(37)51(48,49)32-11-7-4-8-12-32/h3-18,25,27,39H,2,19-24,26H2,1H3,(H2,41,42,47)
InChIKeyVRHKURIUJGEACY-UHFFFAOYSA-N
MW704.86 g/mol
LogP5.89
Rot. Bonds12

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

1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46237017) has the molecular formula C38H40N8O4S and a molecular weight of 704.86 g/mol. Its IUPAC name is 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46237017
Molecular FormulaC38H40N8O4S
Molecular Weight704.86 g/mol
Exact Mass704.29
IUPAC Name1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3c2cc(CNCCN2CCOCC2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C38H40N8O4S/c1-2-45-27-35(36(43-45)28-13-15-30(16-14-28)42-38(47)41-29-9-5-3-6-10-29)33-17-18-40-37-34(33)25-31(26-39-19-20-44-21-23-50-24-22-44)46(37)51(48,49)32-11-7-4-8-12-32/h3-18,25,27,39H,2,19-24,26H2,1H3,(H2,41,42,47)
InChIKeyVRHKURIUJGEACY-UHFFFAOYSA-N
XLogP5.89
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (CID 46237017) is 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3c2cc(CNCCN2CCOCC2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is VRHKURIUJGEACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N8O4S/c1-2-45-27-35(36(43-45)28-13-15-30(16-14-28)42-38(47)41-29-9-5-3-6-10-29)33-17-18-40-37-34(33)25-31(26-39-19-20-44-21-23-50-24-22-44)46(37)51(48,49)32-11-7-4-8-12-32/h3-18,25,27,39H,2,19-24,26H2,1H3,(H2,41,42,47).
What are the key properties of 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 704.86 g/mol, XLogP of 5.89, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(benzenesulfonyl)-2-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46237017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).