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

C28H36N8O3 — CID 156758617

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

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide (PubChem CID 156758617) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 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]-2-prop-2-enoylphenyl]pyrrolidine-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]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide
• PubChem CID: 156758617
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide
• SMILES: C=CC(=O)c1c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cccc1NC(=O)C1CCNC1
• InChI: InChI=1S/C28H36N8O3/c1-4-23(37)24-18(6-5-7-22(24)33-26(38)19-8-11-29-14-19)15-30-28-35-27(32-20-9-12-39-13-10-20)34-25-21(17(2)3)16-31-36(25)28/h4-7,16-17,19-20,29H,1,8-15H2,2-3H3,(H,33,38)(H2,30,32,34,35)
• InChIKey: QREPJMVPPJUHNI-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-2-prop-2-enoylphenyl]pyrrolidine-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]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide (CID 156758617) is N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-prop-2-enoylphenyl]pyrrolidine-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]-2-prop-2-enoylphenyl]pyrrolidine-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]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide is C=CC(=O)c1c(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cccc1NC(=O)C1CCNC1.

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]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide?

The InChIKey is QREPJMVPPJUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-4-23(37)24-18(6-5-7-22(24)33-26(38)19-8-11-29-14-19)15-30-28-35-27(32-20-9-12-39-13-10-20)34-25-21(17(2)3)16-31-36(25)28/h4-7,16-17,19-20,29H,1,8-15H2,2-3H3,(H,33,38)(H2,30,32,34,35).

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]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide?

N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 3.37, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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]-2-prop-2-enoylphenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 156758617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).