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

C48H55N11O6 — CID 167011654

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

4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 167011654) has the molecular formula C48H55N11O6 and a molecular weight of 882.04 g/mol. Its IUPAC name is 4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• PubChem CID: 167011654
• Molecular Formula: C48H55N11O6
• Molecular Weight: 882.04 g/mol
• Exact Mass: 881.43
• IUPAC Name: 4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
• SMILES: CC(=O)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C48H55N11O6/c1-30(2)38-26-39(43(63)27-42(38)62)46-52-53-48(65)59(46)34-10-8-32(9-11-34)28-54-16-18-56(19-17-54)44(64)12-14-49-47-50-40-29-58(41-25-35(61)24-33-6-4-5-7-36(33)41)15-13-37(40)45(51-47)57-22-20-55(21-23-57)31(3)60/h4-11,24-27,30,61-63H,12-23,28-29H2,1-3H3,(H,53,65)(H,49,50,51)
• InChIKey: PVULVKUSGQIPTC-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 199.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.04
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 167011654) is 4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

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

The canonical SMILES for 4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is CC(=O)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc(-n5c(-c6cc(C(C)C)c(O)cc6O)n[nH]c5=O)cc4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

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

The InChIKey is PVULVKUSGQIPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55N11O6/c1-30(2)38-26-39(43(63)27-42(38)62)46-52-53-48(65)59(46)34-10-8-32(9-11-34)28-54-16-18-56(19-17-54)44(64)12-14-49-47-50-40-29-58(41-25-35(61)24-33-6-4-5-7-36(33)41)15-13-37(40)45(51-47)57-22-20-55(21-23-57)31(3)60/h4-11,24-27,30,61-63H,12-23,28-29H2,1-3H3,(H,53,65)(H,49,50,51).

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

4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 882.04 g/mol, XLogP of 4.79, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 167011654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).