1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one

C29H37N7O3 — CID 149291935

About 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 149291935) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 149291935
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1
• InChI: InChI=1S/C29H37N7O3/c1-4-26(38)35-11-8-22(18-35)25(37)15-20-6-5-7-21(14-20)16-30-29-34-28(32-23-9-12-39-13-10-23)33-27-24(19(2)3)17-31-36(27)29/h4-7,14,17,19,22-23H,1,8-13,15-16,18H2,2-3H3,(H2,30,32,33,34)
• InChIKey: XVAHUPVGCSTPBU-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
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 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 149291935) is 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)Cc2cccc(CNc3nc(NC4CCOCC4)nc4c(C(C)C)cnn34)c2)C1.

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

The InChIKey is XVAHUPVGCSTPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-4-26(38)35-11-8-22(18-35)25(37)15-20-6-5-7-21(14-20)16-30-29-34-28(32-23-9-12-39-13-10-23)33-27-24(19(2)3)17-31-36(27)29/h4-7,14,17,19,22-23H,1,8-13,15-16,18H2,2-3H3,(H2,30,32,33,34).

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

1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 531.66 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 149291935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).