N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide

C26H33N9O — CID 166419722

About N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide

N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide (PubChem CID 166419722) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide
• PubChem CID: 166419722
• Molecular Formula: C26H33N9O
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.28
• IUPAC Name: N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide
• SMILES: CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCCC1
• InChI: InChI=1S/C26H33N9O/c1-3-25(36)31-21-14-20(8-9-22(21)33(2)12-13-34-10-4-5-11-34)29-23-15-24(30-19-6-7-19)35-26(32-23)18(16-27)17-28-35/h8-9,14-15,17,19,30H,3-7,10-13H2,1-2H3,(H,29,32)(H,31,36)
• InChIKey: WRIULEPZIPMUJC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 113.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide?

The IUPAC name of N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide (CID 166419722) is N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide.

What is the SMILES notation for N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide?

The canonical SMILES for N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide is CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCCC1.

What is the InChIKey of N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide?

The InChIKey is WRIULEPZIPMUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-3-25(36)31-21-14-20(8-9-22(21)33(2)12-13-34-10-4-5-11-34)29-23-15-24(30-19-6-7-19)35-26(32-23)18(16-27)17-28-35/h8-9,14-15,17,19,30H,3-7,10-13H2,1-2H3,(H,29,32)(H,31,36).

What are the key properties of N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide?

N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide has a molecular weight of 487.61 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]propanamide is sourced from PubChem (CID 166419722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).