N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide

C62H73ClN14O6 — CID 167011245

About N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide

N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 167011245) has the molecular formula C62H73ClN14O6 and a molecular weight of 1145.81 g/mol. Its IUPAC name is N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]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-[1-[(3S,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]piperidine-4-carbonyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 167011245
• Molecular Formula: C62H73ClN14O6
• Molecular Weight: 1145.81 g/mol
• Exact Mass: 1144.55
• IUPAC Name: N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]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](N4CCC(C(=O)N5CCN(CCNC(=O)c6nnc(-c7cc(C(C)C)c(O)cc7O)n6-c6ccccc6)CC5)CC4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C62H73ClN14O6/c1-5-55(80)76-32-31-75(37-44(76)17-21-64)57-47-20-25-74(52-16-10-12-41-11-9-15-50(63)56(41)52)38-51(47)66-62(67-57)83-39-46-33-45(36-70(46)4)72-23-18-42(19-24-72)61(82)73-29-27-71(28-30-73)26-22-65-60(81)59-69-68-58(77(59)43-13-7-6-8-14-43)49-34-48(40(2)3)53(78)35-54(49)79/h5-16,34-35,40,42,44-46,78-79H,1,17-20,22-33,36-39H2,2-4H3,(H,65,81)/t44-,45-,46-/m0/s1
• InChIKey: GTLCNOHPOYBHDD-LCALOIESSA-N
• XLogP: 6.48
• TPSA: 215.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.81
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[1-[(3S,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]piperidine-4-carbonyl]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-[1-[(3S,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]piperidine-4-carbonyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide (CID 167011245) is N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]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-[1-[(3S,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]piperidine-4-carbonyl]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-[1-[(3S,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]piperidine-4-carbonyl]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](N4CCC(C(=O)N5CCN(CCNC(=O)c6nnc(-c7cc(C(C)C)c(O)cc7O)n6-c6ccccc6)CC5)CC4)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide?

The InChIKey is GTLCNOHPOYBHDD-LCALOIESSA-N. The full InChI is InChI=1S/C62H73ClN14O6/c1-5-55(80)76-32-31-75(37-44(76)17-21-64)57-47-20-25-74(52-16-10-12-41-11-9-15-50(63)56(41)52)38-51(47)66-62(67-57)83-39-46-33-45(36-70(46)4)72-23-18-42(19-24-72)61(82)73-29-27-71(28-30-73)26-22-65-60(81)59-69-68-58(77(59)43-13-7-6-8-14-43)49-34-48(40(2)3)53(78)35-54(49)79/h5-16,34-35,40,42,44-46,78-79H,1,17-20,22-33,36-39H2,2-4H3,(H,65,81)/t44-,45-,46-/m0/s1.

What are the key properties of N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]piperazin-1-yl]ethyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-phenyl-1,2,4-triazole-3-carboxamide?

N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]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 1145.81 g/mol, XLogP of 6.48, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[1-[(3S,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]piperidine-4-carbonyl]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 167011245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).