4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide

C31H32N6O — CID 67500370

IUPAC4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCCc1cn(-c2ccc(C(N)=O)c(NC3CCN(C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H32N6O/c1-3-20-19-37(24-8-9-26(30(32)38)28(17-24)35-23-11-14-36(2)15-12-23)31-29(20)25(10-13-33-31)22-16-21-6-4-5-7-27(21)34-18-22/h4-10,13,16-19,23,35H,3,11-12,14-15H2,1-2H3,(H2,32,38)
InChIKeyOIAGNBRBPDPDQL-UHFFFAOYSA-N
MW504.64 g/mol
LogP5.41
Rot. Bonds6

About 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide

4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 67500370) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID67500370
Molecular FormulaC31H32N6O
Molecular Weight504.64 g/mol
Exact Mass504.26
IUPAC Name4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCCc1cn(-c2ccc(C(N)=O)c(NC3CCN(C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H32N6O/c1-3-20-19-37(24-8-9-26(30(32)38)28(17-24)35-23-11-14-36(2)15-12-23)31-29(20)25(10-13-33-31)22-16-21-6-4-5-7-27(21)34-18-22/h4-10,13,16-19,23,35H,3,11-12,14-15H2,1-2H3,(H2,32,38)
InChIKeyOIAGNBRBPDPDQL-UHFFFAOYSA-N
XLogP5.41
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide (CID 67500370) is 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide is CCc1cn(-c2ccc(C(N)=O)c(NC3CCN(C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is OIAGNBRBPDPDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-3-20-19-37(24-8-9-26(30(32)38)28(17-24)35-23-11-14-36(2)15-12-23)31-29(20)25(10-13-33-31)22-16-21-6-4-5-7-27(21)34-18-22/h4-10,13,16-19,23,35H,3,11-12,14-15H2,1-2H3,(H2,32,38).
What are the key properties of 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?
4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 504.64 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-quinolin-3-ylpyrrolo[2,3-b]pyridin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 67500370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).