2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane

C40H48F2N6O — CID 169255157

About 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane

2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane (PubChem CID 169255157) has the molecular formula C40H48F2N6O and a molecular weight of 666.86 g/mol. Its IUPAC name is 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane.

Molecular Properties

• Compound Name: 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane
• PubChem CID: 169255157
• Molecular Formula: C40H48F2N6O
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.39
• IUPAC Name: 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc(CCC)c4c(N5CCNCC5)nc(OCC5(CN6CCC7(CC6)CC7)CC5)nc4c3F)c12.CC
• InChI: InChI=1S/C38H42F2N6O.C2H6/c1-3-6-29-31-34(32(40)33(42-29)27-8-5-7-25-9-10-28(39)26(4-2)30(25)27)43-36(44-35(31)46-21-17-41-18-22-46)47-24-38(13-14-38)23-45-19-15-37(11-12-37)16-20-45;1-2/h2,5,7-10,41H,3,6,11-24H2,1H3;1-2H3
• InChIKey: CILDRCZXCZNAOQ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane?

The IUPAC name of 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane (CID 169255157) is 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane.

What is the SMILES notation for 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane?

The canonical SMILES for 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane is C#Cc1c(F)ccc2cccc(-c3nc(CCC)c4c(N5CCNCC5)nc(OCC5(CN6CCC7(CC6)CC7)CC5)nc4c3F)c12.CC.

What is the InChIKey of 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane?

The InChIKey is CILDRCZXCZNAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N6O.C2H6/c1-3-6-29-31-34(32(40)33(42-29)27-8-5-7-25-9-10-28(39)26(4-2)30(25)27)43-36(44-35(31)46-21-17-41-18-22-46)47-24-38(13-14-38)23-45-19-15-37(11-12-37)16-20-45;1-2/h2,5,7-10,41H,3,6,11-24H2,1H3;1-2H3.

What are the key properties of 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane?

2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane has a molecular weight of 666.86 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-piperazin-1-yl-5-propylpyrido[4,3-d]pyrimidine;ethane is sourced from PubChem (CID 169255157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).