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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H35F2N5O4 — CID 176663017

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-morpholin-4-ylpyrido[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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176663017) has the molecular formula C34H35F2N5O4 and a molecular weight of 615.68 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-morpholin-4-ylpyrido[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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176663017
• Molecular Formula: C34H35F2N5O4
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.27
• 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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC5)nc(OCC56CCCC5N(C)CCC6)nc4c3F)c12
• InChI: InChI=1S/C34H35F2N5O4/c1-4-22-24(35)9-8-20-17-21(42)18-23(26(20)22)29-28(36)30-27(32(37-29)43-3)31(41-13-15-44-16-14-41)39-33(38-30)45-19-34-10-5-7-25(34)40(2)12-6-11-34/h1,8-9,17-18,25,42H,5-7,10-16,19H2,2-3H3
• InChIKey: NMOYVEIZQKEJCH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	5.30
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-morpholin-4-ylpyrido[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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176663017) 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-morpholin-4-ylpyrido[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-morpholin-4-ylpyrido[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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOCC5)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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is NMOYVEIZQKEJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O4/c1-4-22-24(35)9-8-20-17-21(42)18-23(26(20)22)29-28(36)30-27(32(37-29)43-3)31(41-13-15-44-16-14-41)39-33(38-30)45-19-34-10-5-7-25(34)40(2)12-6-11-34/h1,8-9,17-18,25,42H,5-7,10-16,19H2,2-3H3.

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-morpholin-4-ylpyrido[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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 615.68 g/mol, XLogP of 5.30, 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-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176663017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).