3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide

C21H24N6O — CID 175031909

IUPAC3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide
SMILESCC(C)CNc1nccc(-c2c(-c3cccc(C(N)=O)c3)nn3c2CCC3)n1
InChIInChI=1S/C21H24N6O/c1-13(2)12-24-21-23-9-8-16(25-21)18-17-7-4-10-27(17)26-19(18)14-5-3-6-15(11-14)20(22)28/h3,5-6,8-9,11,13H,4,7,10,12H2,1-2H3,(H2,22,28)(H,23,24,25)
InChIKeyOGVTWLBMJGRSJL-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.12
Rot. Bonds6

About 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide

3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide (PubChem CID 175031909) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide
PubChem CID175031909
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide
SMILESCC(C)CNc1nccc(-c2c(-c3cccc(C(N)=O)c3)nn3c2CCC3)n1
InChIInChI=1S/C21H24N6O/c1-13(2)12-24-21-23-9-8-16(25-21)18-17-7-4-10-27(17)26-19(18)14-5-3-6-15(11-14)20(22)28/h3,5-6,8-9,11,13H,4,7,10,12H2,1-2H3,(H2,22,28)(H,23,24,25)
InChIKeyOGVTWLBMJGRSJL-UHFFFAOYSA-N
XLogP3.12
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-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 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide?
The IUPAC name of 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide (CID 175031909) is 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide.
What is the SMILES notation for 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide?
The canonical SMILES for 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide is CC(C)CNc1nccc(-c2c(-c3cccc(C(N)=O)c3)nn3c2CCC3)n1.
What is the InChIKey of 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide?
The InChIKey is OGVTWLBMJGRSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13(2)12-24-21-23-9-8-16(25-21)18-17-7-4-10-27(17)26-19(18)14-5-3-6-15(11-14)20(22)28/h3,5-6,8-9,11,13H,4,7,10,12H2,1-2H3,(H2,22,28)(H,23,24,25).
What are the key properties of 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide?
3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide has a molecular weight of 376.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-methylpropylamino)pyrimidin-4-yl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]benzamide is sourced from PubChem (CID 175031909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).