1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone

C39H42F5N7O3 — CID 170375109

About 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 170375109) has the molecular formula C39H42F5N7O3 and a molecular weight of 751.80 g/mol. Its IUPAC name is 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170375109
• Molecular Formula: C39H42F5N7O3
• Molecular Weight: 751.80 g/mol
• Exact Mass: 751.33
• IUPAC Name: 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(N(C)C)c4c(N5CC(CC)N(C(=O)C(F)(F)F)C(CC)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H42F5N7O3/c1-6-23-19-49(20-24(7-2)51(23)36(53)39(42,43)44)35-30-33(46-37(47-35)54-21-38-13-9-15-50(38)16-10-14-38)31(41)32(45-34(30)48(4)5)27-18-25(52)17-22-11-12-28(40)26(8-3)29(22)27/h3,11-12,17-18,23-24,52H,6-7,9-10,13-16,19-21H2,1-2,4-5H3
• InChIKey: JVXOBOIKYUVXKC-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.80
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 170375109) is 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone is C#Cc1c(F)ccc2cc(O)cc(-c3nc(N(C)C)c4c(N5CC(CC)N(C(=O)C(F)(F)F)C(CC)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone?

The InChIKey is JVXOBOIKYUVXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F5N7O3/c1-6-23-19-49(20-24(7-2)51(23)36(53)39(42,43)44)35-30-33(46-37(47-35)54-21-38-13-9-15-50(38)16-10-14-38)31(41)32(45-34(30)48(4)5)27-18-25(52)17-22-11-12-28(40)26(8-3)29(22)27/h3,11-12,17-18,23-24,52H,6-7,9-10,13-16,19-21H2,1-2,4-5H3.

What are the key properties of 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone?

1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 751.80 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(dimethylamino)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2,6-diethylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170375109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).