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

C31H33N7O — CID 67501351

IUPAC2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H33N7O/c1-19(2)29-28-24(21-16-20-6-4-5-7-26(20)34-18-21)10-13-33-31(28)38(36-29)23-8-9-25(30(32)39)27(17-23)35-22-11-14-37(3)15-12-22/h4-10,13,16-19,22,35H,11-12,14-15H2,1-3H3,(H2,32,39)
InChIKeyYPLNPVBNHFCCPP-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.36
Rot. Bonds6

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

2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67501351) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
PubChem CID67501351
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C31H33N7O/c1-19(2)29-28-24(21-16-20-6-4-5-7-26(20)34-18-21)10-13-33-31(28)38(36-29)23-8-9-25(30(32)39)27(17-23)35-22-11-14-37(3)15-12-22/h4-10,13,16-19,22,35H,11-12,14-15H2,1-3H3,(H2,32,39)
InChIKeyYPLNPVBNHFCCPP-UHFFFAOYSA-N
XLogP5.36
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67501351) is 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCN(C)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is YPLNPVBNHFCCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c1-19(2)29-28-24(21-16-20-6-4-5-7-26(20)34-18-21)10-13-33-31(28)38(36-29)23-8-9-25(30(32)39)27(17-23)35-22-11-14-37(3)15-12-22/h4-10,13,16-19,22,35H,11-12,14-15H2,1-3H3,(H2,32,39).
What are the key properties of 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 519.65 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67501351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).