2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide

C55H65ClN12O6 — CID 167011291

About 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide

2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide (PubChem CID 167011291) has the molecular formula C55H65ClN12O6 and a molecular weight of 1025.66 g/mol. Its IUPAC name is 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
• PubChem CID: 167011291
• Molecular Formula: C55H65ClN12O6
• Molecular Weight: 1025.66 g/mol
• Exact Mass: 1024.48
• IUPAC Name: 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide
• SMILES: [H]/N=C(\C(N)=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(C(=O)N3CCN(CCOc4nc5c(c(N6CCN(C(=O)C=C)CC6)n4)CCN(c4cccc6cccc(Cl)c46)C5)CC3)CC2)cc1
• InChI: InChI=1S/C55H65ClN12O6/c1-4-48(71)64-25-27-65(28-26-64)53-40-17-20-67(45-10-6-8-37-7-5-9-43(56)49(37)45)34-44(40)60-55(61-53)74-30-29-62-21-23-66(24-22-62)54(73)38-15-18-63(19-16-38)33-36-11-13-39(14-12-36)68(51(58)52(59)72)50(57)42-31-41(35(2)3)46(69)32-47(42)70/h4-14,31-32,35,38,57-58,69-70H,1,15-30,33-34H2,2-3H3,(H2,59,72)/b57-50+,58-51+
• InChIKey: BVQHDSGEGLCHAL-ZSDWQNGQSA-N
• XLogP: 5.94
• TPSA: 223.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?

The IUPAC name of 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide (CID 167011291) is 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide.

What is the SMILES notation for 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?

The canonical SMILES for 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide is [H]/N=C(\C(N)=O)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCC(C(=O)N3CCN(CCOc4nc5c(c(N6CCN(C(=O)C=C)CC6)n4)CCN(c4cccc6cccc(Cl)c46)C5)CC3)CC2)cc1.

What is the InChIKey of 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?

The InChIKey is BVQHDSGEGLCHAL-ZSDWQNGQSA-N. The full InChI is InChI=1S/C55H65ClN12O6/c1-4-48(71)64-25-27-65(28-26-64)53-40-17-20-67(45-10-6-8-37-7-5-9-43(56)49(37)45)34-44(40)60-55(61-53)74-30-29-62-21-23-66(24-22-62)54(73)38-15-18-63(19-16-38)33-36-11-13-39(14-12-36)68(51(58)52(59)72)50(57)42-31-41(35(2)3)46(69)32-47(42)70/h4-14,31-32,35,38,57-58,69-70H,1,15-30,33-34H2,2-3H3,(H2,59,72)/b57-50+,58-51+.

What are the key properties of 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide?

2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide has a molecular weight of 1025.66 g/mol, XLogP of 5.94, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[2-[[7-(8-chloronaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-N-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)anilino]-2-iminoacetamide is sourced from PubChem (CID 167011291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).