N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide

C24H30FN7O — CID 170599121

About N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide

N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide (PubChem CID 170599121) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 170599121
• Molecular Formula: C24H30FN7O
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.25
• IUPAC Name: N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cccc(CNc2cc(N3CCC(N)CC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C24H30FN7O/c1-15(2)20-14-28-32-21(12-22(30-23(20)32)31-9-7-18(26)8-10-31)27-13-17-5-4-6-19(11-17)29-24(33)16(3)25/h4-6,11-12,14-15,18,27H,3,7-10,13,26H2,1-2H3,(H,29,33)
• InChIKey: KFXWETQTVWTECN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide (CID 170599121) is N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cccc(CNc2cc(N3CCC(N)CC3)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide?

The InChIKey is KFXWETQTVWTECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-15(2)20-14-28-32-21(12-22(30-23(20)32)31-9-7-18(26)8-10-31)27-13-17-5-4-6-19(11-17)29-24(33)16(3)25/h4-6,11-12,14-15,18,27H,3,7-10,13,26H2,1-2H3,(H,29,33).

What are the key properties of N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide?

N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 451.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-(4-aminopiperidin-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 170599121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).