4-[4-[[[4-[[4-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-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

C62H69F3N14O5 — CID 167010809

About 4-[4-[[[4-[[4-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-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)-4-acetyl-3-(cyanomethyl)piperazin-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 167010809) has the molecular formula C62H69F3N14O5 and a molecular weight of 1147.32 g/mol. Its IUPAC name is 4-[4-[[[4-[[4-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-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)-4-acetyl-3-(cyanomethyl)piperazin-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: 167010809
• Molecular Formula: C62H69F3N14O5
• Molecular Weight: 1147.32 g/mol
• Exact Mass: 1146.55
• IUPAC Name: 4-[4-[[[4-[[4-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-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: 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/C62H69F3N14O5/c1-40(2)50-32-51(55(82)33-54(50)81)58-71-72-59(60(84)68-39-62(63,64)65)79(58)46-18-16-43(17-19-46)35-73(4)34-42-12-14-44(15-13-42)36-74-26-28-75(29-27-74)56(83)21-24-67-61-69-52-38-76(53-11-7-9-45-8-5-6-10-48(45)53)25-22-49(52)57(70-61)77-30-31-78(41(3)80)47(37-77)20-23-66/h5-19,32-33,40,47,81-82H,20-22,24-31,34-39H2,1-4H3,(H,68,84)(H,67,69,70)/t47-/m1/s1
• InChIKey: IOPACLXYFHTKCZ-QZNUWAOFSA-N
• XLogP: 8.00
• TPSA: 215.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.32
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-[[4-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-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)-4-acetyl-3-(cyanomethyl)piperazin-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 167010809) is 4-[4-[[[4-[[4-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-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)-4-acetyl-3-(cyanomethyl)piperazin-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)-4-acetyl-3-(cyanomethyl)piperazin-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 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)-4-acetyl-3-(cyanomethyl)piperazin-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 IOPACLXYFHTKCZ-QZNUWAOFSA-N. The full InChI is InChI=1S/C62H69F3N14O5/c1-40(2)50-32-51(55(82)33-54(50)81)58-71-72-59(60(84)68-39-62(63,64)65)79(58)46-18-16-43(17-19-46)35-73(4)34-42-12-14-44(15-13-42)36-74-26-28-75(29-27-74)56(83)21-24-67-61-69-52-38-76(53-11-7-9-45-8-5-6-10-48(45)53)25-22-49(52)57(70-61)77-30-31-78(41(3)80)47(37-77)20-23-66/h5-19,32-33,40,47,81-82H,20-22,24-31,34-39H2,1-4H3,(H,68,84)(H,67,69,70)/t47-/m1/s1.

What are the key properties of 4-[4-[[[4-[[4-[3-[[4-[(3R)-4-acetyl-3-(cyanomethyl)piperazin-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)-4-acetyl-3-(cyanomethyl)piperazin-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 1147.32 g/mol, XLogP of 8.00, 18 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)-4-acetyl-3-(cyanomethyl)piperazin-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 167010809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).