3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one

C25H36FN7O — CID 123236241

About 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one

3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one (PubChem CID 123236241) has the molecular formula C25H36FN7O and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one
• PubChem CID: 123236241
• Molecular Formula: C25H36FN7O
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.30
• IUPAC Name: 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one
• SMILES: CC=C(C=CCNc1ncc(F)c(Nc2cccn(C(C)C)c2=O)n1)N1CCC(N(C)C)CC1
• InChI: InChI=1S/C25H36FN7O/c1-6-19(32-15-11-20(12-16-32)31(4)5)9-7-13-27-25-28-17-21(26)23(30-25)29-22-10-8-14-33(18(2)3)24(22)34/h6-10,14,17-18,20H,11-13,15-16H2,1-5H3,(H2,27,28,29,30)
• InChIKey: NEHVHIUSQLMPTJ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one?

The IUPAC name of 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one (CID 123236241) is 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one.

What is the SMILES notation for 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one?

The canonical SMILES for 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one is CC=C(C=CCNc1ncc(F)c(Nc2cccn(C(C)C)c2=O)n1)N1CCC(N(C)C)CC1.

What is the InChIKey of 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one?

The InChIKey is NEHVHIUSQLMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN7O/c1-6-19(32-15-11-20(12-16-32)31(4)5)9-7-13-27-25-28-17-21(26)23(30-25)29-22-10-8-14-33(18(2)3)24(22)34/h6-10,14,17-18,20H,11-13,15-16H2,1-5H3,(H2,27,28,29,30).

What are the key properties of 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one?

3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one has a molecular weight of 469.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[4-(dimethylamino)piperidin-1-yl]hexa-2,4-dienylamino]-5-fluoropyrimidin-4-yl]amino]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 123236241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).