N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide

C25H34N8O — CID 146324668

About N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146324668) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146324668
• Molecular Formula: C25H34N8O
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.29
• IUPAC Name: N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C25H34N8O/c1-6-22(34)27-18-8-7-9-19(14-18)29-25-31-24(28-17-10-12-20(13-11-17)32(4)5)30-23-21(16(2)3)15-26-33(23)25/h6-9,14-17,20H,1,10-13H2,2-5H3,(H,27,34)(H2,28,29,30,31)
• InChIKey: DZRQSCDKKMUJCP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 99.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide (CID 146324668) is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is DZRQSCDKKMUJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O/c1-6-22(34)27-18-8-7-9-19(14-18)29-25-31-24(28-17-10-12-20(13-11-17)32(4)5)30-23-21(16(2)3)15-26-33(23)25/h6-9,14-17,20H,1,10-13H2,2-5H3,(H,27,34)(H2,28,29,30,31).

What are the key properties of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 462.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146324668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).