4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide

C31H33N7O — CID 67500479

IUPAC4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NCCN3CCCC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H33N7O/c1-20(2)29-28-24(22-17-21-7-3-4-8-26(21)35-19-22)11-12-34-31(28)38(36-29)23-9-10-25(30(32)39)27(18-23)33-13-16-37-14-5-6-15-37/h3-4,7-12,17-20,33H,5-6,13-16H2,1-2H3,(H2,32,39)
InChIKeyZDUQSFCEAWVGEI-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.37
Rot. Bonds8

About 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide

4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 67500479) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound Name4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID67500479
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NCCN3CCCC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H33N7O/c1-20(2)29-28-24(22-17-21-7-3-4-8-26(21)35-19-22)11-12-34-31(28)38(36-29)23-9-10-25(30(32)39)27(18-23)33-13-16-37-14-5-6-15-37/h3-4,7-12,17-20,33H,5-6,13-16H2,1-2H3,(H2,32,39)
InChIKeyZDUQSFCEAWVGEI-UHFFFAOYSA-N
XLogP5.37
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide (CID 67500479) is 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NCCN3CCCC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is ZDUQSFCEAWVGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c1-20(2)29-28-24(22-17-21-7-3-4-8-26(21)35-19-22)11-12-34-31(28)38(36-29)23-9-10-25(30(32)39)27(18-23)33-13-16-37-14-5-6-15-37/h3-4,7-12,17-20,33H,5-6,13-16H2,1-2H3,(H2,32,39).
What are the key properties of 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide?
4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 519.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)-2-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 67500479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).