3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

C29H31N7O2 — CID 24816292

IUPAC3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCNCCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C29H31N7O2/c1-30-13-14-36-17-25(27(34-36)20-7-9-22(10-8-20)32-29(38)35(2)3)23-11-12-31-28-24(23)16-26(33-28)21-6-4-5-19(15-21)18-37/h4-12,15-17,30,37H,13-14,18H2,1-3H3,(H,31,33)(H,32,38)
InChIKeyFCNMJGHQWPUVNS-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.57
Rot. Bonds8

About 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 24816292) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID24816292
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCNCCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C29H31N7O2/c1-30-13-14-36-17-25(27(34-36)20-7-9-22(10-8-20)32-29(38)35(2)3)23-11-12-31-28-24(23)16-26(33-28)21-6-4-5-19(15-21)18-37/h4-12,15-17,30,37H,13-14,18H2,1-3H3,(H,31,33)(H,32,38)
InChIKeyFCNMJGHQWPUVNS-UHFFFAOYSA-N
XLogP4.57
TPSA111.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 24816292) is 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is CNCCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is FCNMJGHQWPUVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-30-13-14-36-17-25(27(34-36)20-7-9-22(10-8-20)32-29(38)35(2)3)23-11-12-31-28-24(23)16-26(33-28)21-6-4-5-19(15-21)18-37/h4-12,15-17,30,37H,13-14,18H2,1-3H3,(H,31,33)(H,32,38).
What are the key properties of 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 509.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-[2-(methylamino)ethyl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 24816292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).