1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide

C31H42FN9O3 — CID 134281343

About 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide

1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 134281343) has the molecular formula C31H42FN9O3 and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 134281343
• Molecular Formula: C31H42FN9O3
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.34
• IUPAC Name: 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)c1cnn2c(NCc3cc(F)cc(NC(=O)C4CCN(C(=O)C=CCN(C)C)C4)c3)nc(NC3CCOCC3)nc12
• InChI: InChI=1S/C31H42FN9O3/c1-20(2)26-18-34-41-28(26)37-30(36-24-8-12-44-13-9-24)38-31(41)33-17-21-14-23(32)16-25(15-21)35-29(43)22-7-11-40(19-22)27(42)6-5-10-39(3)4/h5-6,14-16,18,20,22,24H,7-13,17,19H2,1-4H3,(H,35,43)(H2,33,36,37,38)
• InChIKey: VODRZEHGMHREHX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 129.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
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 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide (CID 134281343) is 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide is CC(C)c1cnn2c(NCc3cc(F)cc(NC(=O)C4CCN(C(=O)C=CCN(C)C)C4)c3)nc(NC3CCOCC3)nc12.

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

The InChIKey is VODRZEHGMHREHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN9O3/c1-20(2)26-18-34-41-28(26)37-30(36-24-8-12-44-13-9-24)38-31(41)33-17-21-14-23(32)16-25(15-21)35-29(43)22-7-11-40(19-22)27(42)6-5-10-39(3)4/h5-6,14-16,18,20,22,24H,7-13,17,19H2,1-4H3,(H,35,43)(H2,33,36,37,38).

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

1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 607.74 g/mol, XLogP of 3.49, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)but-2-enoyl]-N-[3-fluoro-5-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134281343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).