3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea

C29H33N7O — CID 58902672

IUPAC3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)Cc1ccc(C2Cc3c(-c4cn(C)nc4-c4ccc(NC(=O)N(C)C)cc4)ccnc3N2)cc1
InChIInChI=1S/C29H33N7O/c1-34(2)17-19-6-8-20(9-7-19)26-16-24-23(14-15-30-28(24)32-26)25-18-36(5)33-27(25)21-10-12-22(13-11-21)31-29(37)35(3)4/h6-15,18,26H,16-17H2,1-5H3,(H,30,32)(H,31,37)
InChIKeyCUCYUYWQWCYDKX-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.01
Rot. Bonds6

About 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 58902672) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID58902672
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCN(C)Cc1ccc(C2Cc3c(-c4cn(C)nc4-c4ccc(NC(=O)N(C)C)cc4)ccnc3N2)cc1
InChIInChI=1S/C29H33N7O/c1-34(2)17-19-6-8-20(9-7-19)26-16-24-23(14-15-30-28(24)32-26)25-18-36(5)33-27(25)21-10-12-22(13-11-21)31-29(37)35(3)4/h6-15,18,26H,16-17H2,1-5H3,(H,30,32)(H,31,37)
InChIKeyCUCYUYWQWCYDKX-UHFFFAOYSA-N
XLogP5.01
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-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-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 58902672) is 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea is CN(C)Cc1ccc(C2Cc3c(-c4cn(C)nc4-c4ccc(NC(=O)N(C)C)cc4)ccnc3N2)cc1.
What is the InChIKey of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is CUCYUYWQWCYDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-34(2)17-19-6-8-20(9-7-19)26-16-24-23(14-15-30-28(24)32-26)25-18-36(5)33-27(25)21-10-12-22(13-11-21)31-29(37)35(3)4/h6-15,18,26H,16-17H2,1-5H3,(H,30,32)(H,31,37).
What are the key properties of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 495.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 58902672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).