N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide

C58H66ClN13O6 — CID 167011561

About N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide

N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 167011561) has the molecular formula C58H66ClN13O6 and a molecular weight of 1076.70 g/mol. Its IUPAC name is N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 167011561
• Molecular Formula: C58H66ClN13O6
• Molecular Weight: 1076.70 g/mol
• Exact Mass: 1075.49
• IUPAC Name: N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](CC(=O)N4CCN(CCNC(=O)c5nnc(-c6cc(C(C)C)c(O)cc6O)n5-c5ccccc5)CC4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C58H66ClN13O6/c1-5-51(75)71-28-27-70(34-41(71)17-19-60)54-43-18-21-69(48-16-10-12-39-11-9-15-46(59)53(39)48)35-47(43)62-58(63-54)78-36-42-29-38(33-66(42)4)30-52(76)68-25-23-67(24-26-68)22-20-61-57(77)56-65-64-55(72(56)40-13-7-6-8-14-40)45-31-44(37(2)3)49(73)32-50(45)74/h5-16,31-32,37-38,41-42,73-74H,1,17-18,20-30,33-36H2,2-4H3,(H,61,77)/t38-,41+,42+/m1/s1
• InChIKey: WPZZZCNRLLWWQJ-XJXYPRIUSA-N
• XLogP: 6.41
• TPSA: 212.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide (CID 167011561) is N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](CC(=O)N4CCN(CCNC(=O)c5nnc(-c6cc(C(C)C)c(O)cc6O)n5-c5ccccc5)CC4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide?

The InChIKey is WPZZZCNRLLWWQJ-XJXYPRIUSA-N. The full InChI is InChI=1S/C58H66ClN13O6/c1-5-51(75)71-28-27-70(34-41(71)17-19-60)54-43-18-21-69(48-16-10-12-39-11-9-15-46(59)53(39)48)35-47(43)62-58(63-54)78-36-42-29-38(33-66(42)4)30-52(76)68-25-23-67(24-26-68)22-20-61-57(77)56-65-64-55(72(56)40-13-7-6-8-14-40)45-31-44(37(2)3)49(73)32-50(45)74/h5-16,31-32,37-38,41-42,73-74H,1,17-18,20-30,33-36H2,2-4H3,(H,61,77)/t38-,41+,42+/m1/s1.

What are the key properties of N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide?

N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 1076.70 g/mol, XLogP of 6.41, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[(3R,5S)-5-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]acetyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167011561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).