2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one

C28H33F2N5O — CID 143596863

About 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one

2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 143596863) has the molecular formula C28H33F2N5O and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 143596863
• Molecular Formula: C28H33F2N5O
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.27
• IUPAC Name: 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(C)/C=C(\C=CC)c1nc(NCCCN(CC)CC)nc2c1ccc(=O)n2-c1c(F)cccc1F
• InChI: InChI=1S/C28H33F2N5O/c1-6-11-20(18-19(4)5)25-21-14-15-24(36)35(26-22(29)12-9-13-23(26)30)27(21)33-28(32-25)31-16-10-17-34(7-2)8-3/h6,9,11-15,18H,4,7-8,10,16-17H2,1-3,5H3,(H,31,32,33)/b11-6?,20-18+
• InChIKey: HWYRUAXDJNXWNJ-WIXUVQRBSA-N
• XLogP: 5.74
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one (CID 143596863) is 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one is C=C(C)/C=C(\C=CC)c1nc(NCCCN(CC)CC)nc2c1ccc(=O)n2-c1c(F)cccc1F.

What is the InChIKey of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HWYRUAXDJNXWNJ-WIXUVQRBSA-N. The full InChI is InChI=1S/C28H33F2N5O/c1-6-11-20(18-19(4)5)25-21-14-15-24(36)35(26-22(29)12-9-13-23(26)30)27(21)33-28(32-25)31-16-10-17-34(7-2)8-3/h6,9,11-15,18H,4,7-8,10,16-17H2,1-3,5H3,(H,31,32,33)/b11-6?,20-18+.

What are the key properties of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one?

2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 493.60 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 143596863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).