ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C63H64F8N10O8 — CID 177179937

About ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177179937) has the molecular formula C63H64F8N10O8 and a molecular weight of 1241.25 g/mol. Its IUPAC name is ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 177179937
• Molecular Formula: C63H64F8N10O8
• Molecular Weight: 1241.25 g/mol
• Exact Mass: 1240.48
• IUPAC Name: ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(F)(F)F)c4c(NCCO)nc(OC)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(NCCCO)nc(OCC56CCCN5CCC6)nc4c3F)c12.CC.F[C@@H]1CC2CCCN2C1
• InChI: InChI=1S/C31H31F2N5O4.C23H15F5N4O4.C7H12FN.C2H6/c1-3-20-22(32)8-7-18-15-19(40)16-21(23(18)20)26-25(33)27-24(29(35-26)41-2)28(34-11-6-14-39)37-30(36-27)42-17-31-9-4-12-38(31)13-5-10-31;1-3-12-14(24)5-4-10-8-11(34)9-13(15(10)12)18-17(25)19-16(21(30-18)36-23(26,27)28)20(29-6-7-33)32-22(31-19)35-2;8-6-4-7-2-1-3-9(7)5-6;1-2/h1,7-8,15-16,39-40H,4-6,9-14,17H2,2H3,(H,34,36,37);1,4-5,8-9,33-34H,6-7H2,2H3,(H,29,31,32);6-7H,1-5H2;1-2H3/t;;6-,7?;/m..1./s1
• InChIKey: UOIOZUKGBOJQCI-CCNKFJDGSA-N
• XLogP: 10.96
• TPSA: 225.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1241.25
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177179937) is ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(F)(F)F)c4c(NCCO)nc(OC)nc4c3F)c12.C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(NCCCO)nc(OCC56CCCN5CCC6)nc4c3F)c12.CC.F[C@@H]1CC2CCCN2C1.

What is the InChIKey of ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is UOIOZUKGBOJQCI-CCNKFJDGSA-N. The full InChI is InChI=1S/C31H31F2N5O4.C23H15F5N4O4.C7H12FN.C2H6/c1-3-20-22(32)8-7-18-15-19(40)16-21(23(18)20)26-25(33)27-24(29(35-26)41-2)28(34-11-6-14-39)37-30(36-27)42-17-31-9-4-12-38(31)13-5-10-31;1-3-12-14(24)5-4-10-8-11(34)9-13(15(10)12)18-17(25)19-16(21(30-18)36-23(26,27)28)20(29-6-7-33)32-22(31-19)35-2;8-6-4-7-2-1-3-9(7)5-6;1-2/h1,7-8,15-16,39-40H,4-6,9-14,17H2,2H3,(H,34,36,37);1,4-5,8-9,33-34H,6-7H2,2H3,(H,29,31,32);6-7H,1-5H2;1-2H3/t;;6-,7?;/m..1./s1.

What are the key properties of ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 1241.25 g/mol, XLogP of 10.96, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177179937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).