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

C33H39N7O — CID 24816215

IUPAC3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(-c2nn(C(C)C)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1
InChIInChI=1S/C33H39N7O/c1-7-39(8-2)33(41)35-26-15-13-25(14-16-26)31-29(21-40(37-31)22(3)4)27-17-18-34-32-28(27)19-30(36-32)24-11-9-23(10-12-24)20-38(5)6/h9-19,21-22H,7-8,20H2,1-6H3,(H,34,36)(H,35,41)
InChIKeyFXVYPLNCIBQMOY-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.28
Rot. Bonds9

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

3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea (PubChem CID 24816215) has the molecular formula C33H39N7O and a molecular weight of 549.72 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea
PubChem CID24816215
Molecular FormulaC33H39N7O
Molecular Weight549.72 g/mol
Exact Mass549.32
IUPAC Name3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(-c2nn(C(C)C)cc2-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)cc1
InChIInChI=1S/C33H39N7O/c1-7-39(8-2)33(41)35-26-15-13-25(14-16-26)31-29(21-40(37-31)22(3)4)27-17-18-34-32-28(27)19-30(36-32)24-11-9-23(10-12-24)20-38(5)6/h9-19,21-22H,7-8,20H2,1-6H3,(H,34,36)(H,35,41)
InChIKeyFXVYPLNCIBQMOY-UHFFFAOYSA-N
XLogP7.28
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea with MolForge

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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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea (CID 24816215) is 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(-c2nn(C(C)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-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea?
The InChIKey is FXVYPLNCIBQMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O/c1-7-39(8-2)33(41)35-26-15-13-25(14-16-26)31-29(21-40(37-31)22(3)4)27-17-18-34-32-28(27)19-30(36-32)24-11-9-23(10-12-24)20-38(5)6/h9-19,21-22H,7-8,20H2,1-6H3,(H,34,36)(H,35,41).
What are the key properties of 3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea?
3-[4-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea has a molecular weight of 549.72 g/mol, XLogP of 7.28, 9 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-propan-2-ylpyrazol-3-yl]phenyl]-1,1-diethylurea is sourced from PubChem (CID 24816215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).