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

C46H49F3N10O6 — CID 167011078

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

N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide (PubChem CID 167011078) has the molecular formula C46H49F3N10O6 and a molecular weight of 894.96 g/mol. Its IUPAC name is N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide.

Molecular Properties

• Compound Name: N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
• PubChem CID: 167011078
• Molecular Formula: C46H49F3N10O6
• Molecular Weight: 894.96 g/mol
• Exact Mass: 894.38
• IUPAC Name: N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide
• SMILES: CCC(=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/C46H49F3N10O6/c1-4-41(64)56-15-17-57(18-16-56)42-32-12-14-58(37-21-30(60)19-27-7-5-6-8-31(27)37)25-36(32)52-44(53-42)50-13-11-40(63)51-24-28-9-10-29(20-35(28)46(47,48)49)59-43(54-55-45(59)65)34-22-33(26(2)3)38(61)23-39(34)62/h5-10,19-23,26,60-62H,4,11-18,24-25H2,1-3H3,(H,51,63)(H,55,65)(H,50,52,53)
• InChIKey: DFLWLOVOALXOOC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 205.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	894.96
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide (CID 167011078) is N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide.

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

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

The InChIKey is DFLWLOVOALXOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F3N10O6/c1-4-41(64)56-15-17-57(18-16-56)42-32-12-14-58(37-21-30(60)19-27-7-5-6-8-31(27)37)25-36(32)52-44(53-42)50-13-11-40(63)51-24-28-9-10-29(20-35(28)46(47,48)49)59-43(54-55-45(59)65)34-22-33(26(2)3)38(61)23-39(34)62/h5-10,19-23,26,60-62H,4,11-18,24-25H2,1-3H3,(H,51,63)(H,55,65)(H,50,52,53).

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

N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide has a molecular weight of 894.96 g/mol, XLogP of 6.17, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanamide is sourced from PubChem (CID 167011078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).