4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one

C24H32F3N7O — CID 152851110

About 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one

4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one (PubChem CID 152851110) has the molecular formula C24H32F3N7O and a molecular weight of 491.56 g/mol. Its IUPAC name is 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one
• PubChem CID: 152851110
• Molecular Formula: C24H32F3N7O
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.26
• IUPAC Name: 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one
• SMILES: CN(C)CCNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2CC(=O)CN3)CC1
• InChI: InChI=1S/C24H32F3N7O/c1-32(2)8-7-28-15-21(17-3-5-18(6-4-17)24(25,26)27)33-9-11-34(12-10-33)23-20-13-19(35)14-29-22(20)30-16-31-23/h3-6,16,21,28H,7-15H2,1-2H3,(H,29,30,31)
• InChIKey: TVJOYLOWQYUCQO-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one (CID 152851110) is 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one is CN(C)CCNCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc3c2CC(=O)CN3)CC1.

What is the InChIKey of 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one?

The InChIKey is TVJOYLOWQYUCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O/c1-32(2)8-7-28-15-21(17-3-5-18(6-4-17)24(25,26)27)33-9-11-34(12-10-33)23-20-13-19(35)14-29-22(20)30-16-31-23/h3-6,16,21,28H,7-15H2,1-2H3,(H,29,30,31).

What are the key properties of 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one?

4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one has a molecular weight of 491.56 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-(dimethylamino)ethylamino]-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 152851110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).