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

C30H33N7O — CID 67500374

IUPAC2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NCCCN(C)C)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C30H33N7O/c1-19(2)28-27-23(21-16-20-8-5-6-9-25(20)34-18-21)12-14-33-30(27)37(35-28)22-10-11-24(29(31)38)26(17-22)32-13-7-15-36(3)4/h5-6,8-12,14,16-19,32H,7,13,15H2,1-4H3,(H2,31,38)
InChIKeyURDAUAFNLXYSLG-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.22
Rot. Bonds9

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

2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67500374) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
PubChem CID67500374
Molecular FormulaC30H33N7O
Molecular Weight507.64 g/mol
Exact Mass507.27
IUPAC Name2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NCCCN(C)C)c2)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C30H33N7O/c1-19(2)28-27-23(21-16-20-8-5-6-9-25(20)34-18-21)12-14-33-30(27)37(35-28)22-10-11-24(29(31)38)26(17-22)32-13-7-15-36(3)4/h5-6,8-12,14,16-19,32H,7,13,15H2,1-4H3,(H2,31,38)
InChIKeyURDAUAFNLXYSLG-UHFFFAOYSA-N
XLogP5.22
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67500374) is 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-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(NCCCN(C)C)c2)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is URDAUAFNLXYSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O/c1-19(2)28-27-23(21-16-20-8-5-6-9-25(20)34-18-21)12-14-33-30(27)37(35-28)22-10-11-24(29(31)38)26(17-22)32-13-7-15-36(3)4/h5-6,8-12,14,16-19,32H,7,13,15H2,1-4H3,(H2,31,38).
What are the key properties of 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 507.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67500374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).