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

C28H29N7O2 — CID 46237140

IUPAC1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CNCCO)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C28H29N7O2/c1-2-35-18-25(23-12-13-30-27-24(23)16-22(31-27)17-29-14-15-36)26(34-35)19-8-10-21(11-9-19)33-28(37)32-20-6-4-3-5-7-20/h3-13,16,18,29,36H,2,14-15,17H2,1H3,(H,30,31)(H2,32,33,37)
InChIKeySKNITDPTVHFEGL-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.84
Rot. Bonds9

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

1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46237140) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)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-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46237140
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3[nH]c(CNCCO)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C28H29N7O2/c1-2-35-18-25(23-12-13-30-27-24(23)16-22(31-27)17-29-14-15-36)26(34-35)19-8-10-21(11-9-19)33-28(37)32-20-6-4-3-5-7-20/h3-13,16,18,29,36H,2,14-15,17H2,1H3,(H,30,31)(H2,32,33,37)
InChIKeySKNITDPTVHFEGL-UHFFFAOYSA-N
XLogP4.84
TPSA119.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-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-[1-ethyl-4-[2-[(2-hydroxyethylamino)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-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea (CID 46237140) is 1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)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-hydroxyethylamino)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-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3[nH]c(CNCCO)cc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is SKNITDPTVHFEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-2-35-18-25(23-12-13-30-27-24(23)16-22(31-27)17-29-14-15-36)26(34-35)19-8-10-21(11-9-19)33-28(37)32-20-6-4-3-5-7-20/h3-13,16,18,29,36H,2,14-15,17H2,1H3,(H,30,31)(H2,32,33,37).
What are the key properties of 1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 495.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-ethyl-4-[2-[(2-hydroxyethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46237140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).