N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine

C41H38F2N10O2S — CID 176937642

About N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine

N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine (PubChem CID 176937642) has the molecular formula C41H38F2N10O2S and a molecular weight of 772.89 g/mol. Its IUPAC name is N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine.

Molecular Properties

• Compound Name: N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine
• PubChem CID: 176937642
• Molecular Formula: C41H38F2N10O2S
• Molecular Weight: 772.89 g/mol
• Exact Mass: 772.29
• IUPAC Name: N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(N(C)Cc6cccc(S(=O)(=O)n7cnc(C8CC8)n7)c6)C5)nc4c3F)c12
• InChI: InChI=1S/C41H38F2N10O2S/c1-3-31-34(42)15-12-25-7-5-9-32(35(25)31)37-36(43)38-33(17-44-37)40(51-19-27-13-14-28(20-51)46-27)48-41(47-38)52-21-29(22-52)50(2)18-24-6-4-8-30(16-24)56(54,55)53-23-45-39(49-53)26-10-11-26/h1,4-9,12,15-17,23,26-29,46H,10-11,13-14,18-22H2,2H3
• InChIKey: ZOOKYTDDLFIDNF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 125.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.89
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine?

The IUPAC name of N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine (CID 176937642) is N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine.

What is the SMILES notation for N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine?

The canonical SMILES for N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(N(C)Cc6cccc(S(=O)(=O)n7cnc(C8CC8)n7)c6)C5)nc4c3F)c12.

What is the InChIKey of N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine?

The InChIKey is ZOOKYTDDLFIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N10O2S/c1-3-31-34(42)15-12-25-7-5-9-32(35(25)31)37-36(43)38-33(17-44-37)40(51-19-27-13-14-28(20-51)46-27)48-41(47-38)52-21-29(22-52)50(2)18-24-6-4-8-30(16-24)56(54,55)53-23-45-39(49-53)26-10-11-26/h1,4-9,12,15-17,23,26-29,46H,10-11,13-14,18-22H2,2H3.

What are the key properties of N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine?

N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine has a molecular weight of 772.89 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]-N-methylazetidin-3-amine is sourced from PubChem (CID 176937642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).