5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C35H35F2N5O4 — CID 171731461

About 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171731461) has the molecular formula C35H35F2N5O4 and a molecular weight of 627.69 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171731461
• Molecular Formula: C35H35F2N5O4
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.27
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CC5CO6)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H35F2N5O4/c1-4-23-25(36)9-8-19-13-21(43)15-24(27(19)23)30-29(37)31-28(33(38-30)44-3)32(42-16-22-14-20(42)17-45-22)40-34(39-31)46-18-35-10-5-7-26(35)41(2)12-6-11-35/h1,8-9,13,15,20,22,26,43H,5-7,10-12,14,16-18H2,2-3H3
• InChIKey: HSJCXWVXDMKNKN-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	5.44
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 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171731461) is 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CC5CO6)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is HSJCXWVXDMKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O4/c1-4-23-25(36)9-8-19-13-21(43)15-24(27(19)23)30-29(37)31-28(33(38-30)44-3)32(42-16-22-14-20(42)17-45-22)40-34(39-31)46-18-35-10-5-7-26(35)41(2)12-6-11-35/h1,8-9,13,15,20,22,26,43H,5-7,10-12,14,16-18H2,2-3H3.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 627.69 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171731461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).