4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C63H69F3N14O5 — CID 167010778

About 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167010778) has the molecular formula C63H69F3N14O5 and a molecular weight of 1159.33 g/mol. Its IUPAC name is 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167010778
• Molecular Formula: C63H69F3N14O5
• Molecular Weight: 1159.33 g/mol
• Exact Mass: 1158.55
• IUPAC Name: 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc(CN(C)Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)cc4)CC3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@H]1CC#N
• InChI: InChI=1S/C63H69F3N14O5/c1-5-56(83)79-32-31-78(38-47(79)21-24-67)58-49-23-26-77(53-12-8-10-45-9-6-7-11-48(45)53)39-52(49)70-62(71-58)68-25-22-57(84)76-29-27-75(28-30-76)37-44-15-13-42(14-16-44)35-74(4)36-43-17-19-46(20-18-43)80-59(51-33-50(41(2)3)54(81)34-55(51)82)72-73-60(80)61(85)69-40-63(64,65)66/h5-20,33-34,41,47,81-82H,1,21-23,25-32,35-40H2,2-4H3,(H,69,85)(H,68,70,71)/t47-/m1/s1
• InChIKey: OBQFUIGPXBFWPH-QZNUWAOFSA-N
• XLogP: 8.16
• TPSA: 215.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.33
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
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 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167010778) is 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc(CN(C)Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)cc4)CC3)nc3c2CCN(c2cccc4ccccc24)C3)C[C@H]1CC#N.

What is the InChIKey of 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is OBQFUIGPXBFWPH-QZNUWAOFSA-N. The full InChI is InChI=1S/C63H69F3N14O5/c1-5-56(83)79-32-31-78(38-47(79)21-24-67)58-49-23-26-77(53-12-8-10-45-9-6-7-11-48(45)53)39-52(49)70-62(71-58)68-25-22-57(84)76-29-27-75(28-30-76)37-44-15-13-42(14-16-44)35-74(4)36-43-17-19-46(20-18-43)80-59(51-33-50(41(2)3)54(81)34-55(51)82)72-73-60(80)61(85)69-40-63(64,65)66/h5-20,33-34,41,47,81-82H,1,21-23,25-32,35-40H2,2-4H3,(H,69,85)(H,68,70,71)/t47-/m1/s1.

What are the key properties of 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1159.33 g/mol, XLogP of 8.16, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[4-[[4-[3-[[4-[(3R)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167010778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).