N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

C29H38N8O3 — CID 122517713

About N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 122517713) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
• PubChem CID: 122517713
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(C(=O)Nc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1
• InChI: InChI=1S/C29H38N8O3/c1-4-25(38)36-12-6-8-21(18-36)27(39)32-23-9-5-7-20(15-23)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29/h4-5,7,9,15,17,19,21-22H,1,6,8,10-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35)
• InChIKey: RCPRNUMVRKHPTG-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?

The IUPAC name of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 122517713) is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.

What is the SMILES notation for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?

The canonical SMILES for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)Nc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.

What is the InChIKey of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?

The InChIKey is RCPRNUMVRKHPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-4-25(38)36-12-6-8-21(18-36)27(39)32-23-9-5-7-20(15-23)16-30-29-35-28(33-22-10-13-40-14-11-22)34-26-24(19(2)3)17-31-37(26)29/h4-5,7,9,15,17,19,21-22H,1,6,8,10-14,16,18H2,2-3H3,(H,32,39)(H2,30,33,34,35).

What are the key properties of N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 546.68 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 122517713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).