1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

C35H35N7O — CID 46888681

IUPAC1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cc(CN(C)C)ccc4C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C35H35N7O/c1-5-42-22-31(33(40-42)25-13-15-27(16-14-25)38-35(43)37-26-9-7-6-8-10-26)28-17-18-36-34-30(28)20-32(39-34)29-19-24(21-41(3)4)12-11-23(29)2/h6-20,22H,5,21H2,1-4H3,(H,36,39)(H2,37,38,43)
InChIKeyKJAGZTFLBMDQQT-UHFFFAOYSA-N
MW569.71 g/mol
LogP7.79
Rot. Bonds8

About 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46888681) has the molecular formula C35H35N7O and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46888681
Molecular FormulaC35H35N7O
Molecular Weight569.71 g/mol
Exact Mass569.29
IUPAC Name1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cc(CN(C)C)ccc4C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C35H35N7O/c1-5-42-22-31(33(40-42)25-13-15-27(16-14-25)38-35(43)37-26-9-7-6-8-10-26)28-17-18-36-34-30(28)20-32(39-34)29-19-24(21-41(3)4)12-11-23(29)2/h6-20,22H,5,21H2,1-4H3,(H,36,39)(H2,37,38,43)
InChIKeyKJAGZTFLBMDQQT-UHFFFAOYSA-N
XLogP7.79
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-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-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (CID 46888681) is 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-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-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(-c4cc(CN(C)C)ccc4C)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is KJAGZTFLBMDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O/c1-5-42-22-31(33(40-42)25-13-15-27(16-14-25)38-35(43)37-26-9-7-6-8-10-26)28-17-18-36-34-30(28)20-32(39-34)29-19-24(21-41(3)4)12-11-23(29)2/h6-20,22H,5,21H2,1-4H3,(H,36,39)(H2,37,38,43).
What are the key properties of 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 569.71 g/mol, XLogP of 7.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[5-[(dimethylamino)methyl]-2-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46888681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).