3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

C45H47F3N10O6 — CID 167010913

About 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 167010913) has the molecular formula C45H47F3N10O6 and a molecular weight of 880.93 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 167010913
• Molecular Formula: C45H47F3N10O6
• Molecular Weight: 880.93 g/mol
• Exact Mass: 880.36
• IUPAC Name: 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3C(F)(F)F)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C45H47F3N10O6/c1-25(2)33-21-34(39(62)22-38(33)61)42-53-54-44(64)58(42)29-9-8-28(35(19-29)45(46,47)48)23-50-40(63)10-12-49-43-51-36-24-57(37-20-30(60)18-27-6-4-5-7-31(27)37)13-11-32(36)41(52-43)56-16-14-55(15-17-56)26(3)59/h4-9,18-22,25,60-62H,10-17,23-24H2,1-3H3,(H,50,63)(H,54,64)(H,49,51,52)
• InChIKey: FNVSJSWENKTEPP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 205.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	880.93
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 167010913) is 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is CC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)cc3C(F)(F)F)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is FNVSJSWENKTEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N10O6/c1-25(2)33-21-34(39(62)22-38(33)61)42-53-54-44(64)58(42)29-9-8-28(35(19-29)45(46,47)48)23-50-40(63)10-12-49-43-51-36-24-57(37-20-30(60)18-27-6-4-5-7-31(27)37)13-11-32(36)41(52-43)56-16-14-55(15-17-56)26(3)59/h4-9,18-22,25,60-62H,10-17,23-24H2,1-3H3,(H,50,63)(H,54,64)(H,49,51,52).

What are the key properties of 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 880.93 g/mol, XLogP of 5.78, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 167010913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).