2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C60H69F3N12O6 — CID 167010787

About 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 167010787) has the molecular formula C60H69F3N12O6 and a molecular weight of 1111.28 g/mol. Its IUPAC name is 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 167010787
• Molecular Formula: C60H69F3N12O6
• Molecular Weight: 1111.28 g/mol
• Exact Mass: 1110.54
• IUPAC Name: 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(CC)c(O)cc1O)c1ccc(CN(C)Cc2ccc(CC3CCN(C(=O)CCNc4nc5c(c(N6CCN(C(C)=O)CC6)n4)CCN(c4cc(O)cc6ccccc46)C5)CC3)cc2)cc1
• InChI: InChI=1S/C60H69F3N12O6/c1-4-43-31-49(53(79)33-52(43)78)55(64)75(56(65)58(81)67-37-60(61,62)63)45-15-13-42(14-16-45)35-70(3)34-41-11-9-39(10-12-41)29-40-18-22-72(23-19-40)54(80)17-21-66-59-68-50-36-74(51-32-46(77)30-44-7-5-6-8-47(44)51)24-20-48(50)57(69-59)73-27-25-71(26-28-73)38(2)76/h5-16,30-33,40,64-65,77-79H,4,17-29,34-37H2,1-3H3,(H,67,81)(H,66,68,69)/b64-55+,65-56+
• InChIKey: LLIHMTVNYXMCRM-NHCFEYOFSA-N
• XLogP: 7.94
• TPSA: 228.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.28
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 167010787) is 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(CC)c(O)cc1O)c1ccc(CN(C)Cc2ccc(CC3CCN(C(=O)CCNc4nc5c(c(N6CCN(C(C)=O)CC6)n4)CCN(c4cc(O)cc6ccccc46)C5)CC3)cc2)cc1.

What is the InChIKey of 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is LLIHMTVNYXMCRM-NHCFEYOFSA-N. The full InChI is InChI=1S/C60H69F3N12O6/c1-4-43-31-49(53(79)33-52(43)78)55(64)75(56(65)58(81)67-37-60(61,62)63)45-15-13-42(14-16-45)35-70(3)34-41-11-9-39(10-12-41)29-40-18-22-72(23-19-40)54(80)17-21-66-59-68-50-36-74(51-32-46(77)30-44-7-5-6-8-47(44)51)24-20-48(50)57(69-59)73-27-25-71(26-28-73)38(2)76/h5-16,30-33,40,64-65,77-79H,4,17-29,34-37H2,1-3H3,(H,67,81)(H,66,68,69)/b64-55+,65-56+.

What are the key properties of 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 1111.28 g/mol, XLogP of 7.94, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 167010787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).