N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide

C35H33ClFN9O2S — CID 176937825

About N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide

N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide (PubChem CID 176937825) has the molecular formula C35H33ClFN9O2S and a molecular weight of 698.23 g/mol. Its IUPAC name is N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide
• PubChem CID: 176937825
• Molecular Formula: C35H33ClFN9O2S
• Molecular Weight: 698.23 g/mol
• Exact Mass: 697.22
• IUPAC Name: N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide
• SMILES: CC(C)(C)c1ncn(Sc2ccc(NC(=O)COc3nc(N4CCNCC4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)cc2)n1
• InChI: InChI=1S/C35H33ClFN9O2S/c1-35(2,3)33-40-20-46(44-33)49-23-12-10-22(11-13-23)41-27(47)19-48-34-42-31-25(32(43-34)45-16-14-38-15-17-45)18-39-30(29(31)37)24-8-4-6-21-7-5-9-26(36)28(21)24/h4-13,18,20,38H,14-17,19H2,1-3H3,(H,41,47)
• InChIKey: NVFWSWIXXOLCDX-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.23
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide?

The IUPAC name of N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide (CID 176937825) is N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide.

What is the SMILES notation for N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide?

The canonical SMILES for N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide is CC(C)(C)c1ncn(Sc2ccc(NC(=O)COc3nc(N4CCNCC4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)cc2)n1.

What is the InChIKey of N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide?

The InChIKey is NVFWSWIXXOLCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN9O2S/c1-35(2,3)33-40-20-46(44-33)49-23-12-10-22(11-13-23)41-27(47)19-48-34-42-31-25(32(43-34)45-16-14-38-15-17-45)18-39-30(29(31)37)24-8-4-6-21-7-5-9-26(36)28(21)24/h4-13,18,20,38H,14-17,19H2,1-3H3,(H,41,47).

What are the key properties of N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide?

N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide has a molecular weight of 698.23 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide is sourced from PubChem (CID 176937825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).