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

C31H35N7O — CID 24816290

IUPAC3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1
InChIInChI=1S/C31H35N7O/c1-6-38(7-2)31(39)33-24-14-12-23(13-15-24)29-27(20-37(5)35-29)25-16-17-32-30-26(25)18-28(34-30)22-10-8-21(9-11-22)19-36(3)4/h8-18,20H,6-7,19H2,1-5H3,(H,32,34)(H,33,39)
InChIKeyGFINRZMVZVOSDR-UHFFFAOYSA-N
MW521.67 g/mol
LogP6.23
Rot. Bonds8

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

3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea (PubChem CID 24816290) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea
PubChem CID24816290
Molecular FormulaC31H35N7O
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1
InChIInChI=1S/C31H35N7O/c1-6-38(7-2)31(39)33-24-14-12-23(13-15-24)29-27(20-37(5)35-29)25-16-17-32-30-26(25)18-28(34-30)22-10-8-21(9-11-22)19-36(3)4/h8-18,20H,6-7,19H2,1-5H3,(H,32,34)(H,33,39)
InChIKeyGFINRZMVZVOSDR-UHFFFAOYSA-N
XLogP6.23
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea?
The IUPAC name of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea (CID 24816290) is 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(-c2nn(C)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1.
What is the InChIKey of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea?
The InChIKey is GFINRZMVZVOSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-6-38(7-2)31(39)33-24-14-12-23(13-15-24)29-27(20-37(5)35-29)25-16-17-32-30-26(25)18-28(34-30)22-10-8-21(9-11-22)19-36(3)4/h8-18,20H,6-7,19H2,1-5H3,(H,32,34)(H,33,39).
What are the key properties of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea?
3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea has a molecular weight of 521.67 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]phenyl]-1,1-diethylurea is sourced from PubChem (CID 24816290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).