5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one

C61H55F6N11O6 — CID 166139998

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one

5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one (PubChem CID 166139998) has the molecular formula C61H55F6N11O6 and a molecular weight of 1152.17 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one
• PubChem CID: 166139998
• Molecular Formula: C61H55F6N11O6
• Molecular Weight: 1152.17 g/mol
• Exact Mass: 1151.42
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNCC5=O)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCCOC)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H27F3N6O3.C30H28F3N5O3/c1-2-20-23(33)5-4-17-10-19(41)11-21(25(17)20)27-26(34)28-22(13-36-27)29(40-9-7-35-14-24(40)42)38-30(37-28)43-16-31-6-3-8-39(31)15-18(32)12-31;1-3-20-23(32)6-5-17-11-19(39)12-21(24(17)20)26-25(33)27-22(14-35-26)28(34-8-10-40-2)37-29(36-27)41-16-30-7-4-9-38(30)15-18(31)13-30/h1,4-5,10-11,13,18,35,41H,3,6-9,12,14-16H2;1,5-6,11-12,14,18,39H,4,7-10,13,15-16H2,2H3,(H,34,36,37)
• InChIKey: RDLYPVHTNQVJQA-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 196.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.17
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one (CID 166139998) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCNCC5=O)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCCOC)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one?

The InChIKey is RDLYPVHTNQVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3.C30H28F3N5O3/c1-2-20-23(33)5-4-17-10-19(41)11-21(25(17)20)27-26(34)28-22(13-36-27)29(40-9-7-35-14-24(40)42)38-30(37-28)43-16-31-6-3-8-39(31)15-18(32)12-31;1-3-20-23(32)6-5-17-11-19(39)12-21(24(17)20)26-25(33)27-22(14-35-26)28(34-8-10-40-2)37-29(36-27)41-16-30-7-4-9-38(30)15-18(31)13-30/h1,4-5,10-11,13,18,35,41H,3,6-9,12,14-16H2;1,5-6,11-12,14,18,39H,4,7-10,13,15-16H2,2H3,(H,34,36,37).

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 1152.17 g/mol, XLogP of 8.53, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-methoxyethylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 166139998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).