2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane

C62H74F2N12O5 — CID 168999478

About 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane

2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane (PubChem CID 168999478) has the molecular formula C62H74F2N12O5 and a molecular weight of 1105.35 g/mol. Its IUPAC name is 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane.

Molecular Properties

• Compound Name: 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane
• PubChem CID: 168999478
• Molecular Formula: C62H74F2N12O5
• Molecular Weight: 1105.35 g/mol
• Exact Mass: 1104.59
• IUPAC Name: 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc(CC(=O)N8CCCC8C)on7)C6)CC5)nc4c3F)c12.CC(NC=O)c1ccc(-c2ccnn2C)cc1.CCC
• InChI: InChI=1S/C46H51F2N9O4.C13H15N3O.C3H8/c1-3-35-38(47)9-6-30-18-33(58)19-36(41(30)35)43-42(48)44-37(22-49-43)45(56-25-31-7-8-32(26-56)50-31)52-46(51-44)60-16-15-54-13-10-28(11-14-54)17-29-23-55(24-29)39-20-34(61-53-39)21-40(59)57-12-4-5-27(57)2;1-10(14-9-17)11-3-5-12(6-4-11)13-7-8-15-16(13)2;1-3-2/h1,6,9,18-20,22,27-29,31-32,50,58H,4-5,7-8,10-17,21,23-26H2,2H3;3-10H,1-2H3,(H,14,17);3H2,1-2H3
• InChIKey: WSEATFWAOZVZHP-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 183.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.35
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane?

The IUPAC name of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane (CID 168999478) is 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane.

What is the SMILES notation for 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane?

The canonical SMILES for 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc(CC(=O)N8CCCC8C)on7)C6)CC5)nc4c3F)c12.CC(NC=O)c1ccc(-c2ccnn2C)cc1.CCC.

What is the InChIKey of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane?

The InChIKey is WSEATFWAOZVZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51F2N9O4.C13H15N3O.C3H8/c1-3-35-38(47)9-6-30-18-33(58)19-36(41(30)35)43-42(48)44-37(22-49-43)45(56-25-31-7-8-32(26-56)50-31)52-46(51-44)60-16-15-54-13-10-28(11-14-54)17-29-23-55(24-29)39-20-34(61-53-39)21-40(59)57-12-4-5-27(57)2;1-10(14-9-17)11-3-5-12(6-4-11)13-7-8-15-16(13)2;1-3-2/h1,6,9,18-20,22,27-29,31-32,50,58H,4-5,7-8,10-17,21,23-26H2,2H3;3-10H,1-2H3,(H,14,17);3H2,1-2H3.

What are the key properties of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane?

2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane has a molecular weight of 1105.35 g/mol, XLogP of 9.22, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-1-(2-methylpyrrolidin-1-yl)ethanone;N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]formamide;propane is sourced from PubChem (CID 168999478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).