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

C29H31N7O3S — CID 46237142

IUPAC1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CNCCS(C)(=O)=O)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C29H31N7O3S/c1-3-36-19-26(24-13-14-31-28-25(24)17-23(32-28)18-30-15-16-40(2,38)39)27(35-36)20-9-11-22(12-10-20)34-29(37)33-21-7-5-4-6-8-21/h4-14,17,19,30H,3,15-16,18H2,1-2H3,(H,31,32)(H2,33,34,37)
InChIKeyKEZAFIAURWAGLZ-UHFFFAOYSA-N
MW557.68 g/mol
LogP4.89
Rot. Bonds10

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

1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46237142) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)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-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46237142
Molecular FormulaC29H31N7O3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC Name1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CNCCS(C)(=O)=O)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C29H31N7O3S/c1-3-36-19-26(24-13-14-31-28-25(24)17-23(32-28)18-30-15-16-40(2,38)39)27(35-36)20-9-11-22(12-10-20)34-29(37)33-21-7-5-4-6-8-21/h4-14,17,19,30H,3,15-16,18H2,1-2H3,(H,31,32)(H2,33,34,37)
InChIKeyKEZAFIAURWAGLZ-UHFFFAOYSA-N
XLogP4.89
TPSA133.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)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-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (CID 46237142) is 1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)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-methylsulfonylethylamino)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-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(CNCCS(C)(=O)=O)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is KEZAFIAURWAGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-3-36-19-26(24-13-14-31-28-25(24)17-23(32-28)18-30-15-16-40(2,38)39)27(35-36)20-9-11-22(12-10-20)34-29(37)33-21-7-5-4-6-8-21/h4-14,17,19,30H,3,15-16,18H2,1-2H3,(H,31,32)(H2,33,34,37).
What are the key properties of 1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-ethyl-4-[2-[(2-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 557.68 g/mol, XLogP of 4.89, 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-methylsulfonylethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46237142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).