5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

C40H35F5N8O2 — CID 170381811

About 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170381811) has the molecular formula C40H35F5N8O2 and a molecular weight of 754.76 g/mol. Its IUPAC name is 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 170381811
• Molecular Formula: C40H35F5N8O2
• Molecular Weight: 754.76 g/mol
• Exact Mass: 754.28
• IUPAC Name: 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc(CC[C@@H]4[C@H]5N[C@H]6CC645)c4c(N)nc(OC[C@@]56CCCN5[C@H](COc5ccnc(C(F)(F)F)n5)CC6)nc4c3F)c12
• InChI: InChI=1S/C40H35F5N8O2/c1-2-22-25(41)9-7-20-5-3-6-23(29(20)22)32-31(42)33-30(26(48-32)10-8-24-34-39(24)17-27(39)49-34)35(46)52-37(51-33)55-19-38-13-4-16-53(38)21(11-14-38)18-54-28-12-15-47-36(50-28)40(43,44)45/h1,3,5-7,9,12,15,21,24,27,34,49H,4,8,10-11,13-14,16-19H2,(H2,46,51,52)/t21-,24+,27-,34+,38-,39?/m0/s1
• InChIKey: FLZZBSZMJNMVQE-HCDZXUIBSA-N
• XLogP: 6.24
• TPSA: 124.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.76
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 170381811) is 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is C#Cc1c(F)ccc2cccc(-c3nc(CC[C@@H]4[C@H]5N[C@H]6CC645)c4c(N)nc(OC[C@@]56CCCN5[C@H](COc5ccnc(C(F)(F)F)n5)CC6)nc4c3F)c12.

What is the InChIKey of 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is FLZZBSZMJNMVQE-HCDZXUIBSA-N. The full InChI is InChI=1S/C40H35F5N8O2/c1-2-22-25(41)9-7-20-5-3-6-23(29(20)22)32-31(42)33-30(26(48-32)10-8-24-34-39(24)17-27(39)49-34)35(46)52-37(51-33)55-19-38-13-4-16-53(38)21(11-14-38)18-54-28-12-15-47-36(50-28)40(43,44)45/h1,3,5-7,9,12,15,21,24,27,34,49H,4,8,10-11,13-14,16-19H2,(H2,46,51,52)/t21-,24+,27-,34+,38-,39?/m0/s1.

What are the key properties of 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 754.76 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S,3R,5S)-4-azatricyclo[3.1.0.01,3]hexan-2-yl]ethyl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170381811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).