2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C58H72F3N13O6 — CID 167018718

IUPAC2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]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(CN2CCN(CC3CCN(C(=O)C4CCN(c5ccc(Nc6ncc(N(C)C=O)c(N(C)c7ccccc7C)n6)c(OCC)c5)CC4)CC3)CC2)cc1
InChIInChI=1S/C58H72F3N13O6/c1-6-41-30-45(50(77)32-49(41)76)52(62)74(53(63)55(78)65-36-58(59,60)61)43-14-12-39(13-15-43)34-70-26-28-71(29-27-70)35-40-18-22-73(23-19-40)56(79)42-20-24-72(25-21-42)44-16-17-46(51(31-44)80-7-2)66-57-64-33-48(68(4)37-75)54(67-57)69(5)47-11-9-8-10-38(47)3/h8-17,30-33,37,40,42,62-63,76-77H,6-7,18-29,34-36H2,1-5H3,(H,65,78)(H,64,66,67)/b62-52+,63-53+
InChIKeyPIEILFCFCQUXOB-YTHPSQEUSA-N
MW1104.29 g/mol
LogP8.02
Rot. Bonds18

About 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 167018718) has the molecular formula C58H72F3N13O6 and a molecular weight of 1104.29 g/mol. Its IUPAC name is 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID167018718
Molecular FormulaC58H72F3N13O6
Molecular Weight1104.29 g/mol
Exact Mass1103.57
IUPAC Name2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]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(CN2CCN(CC3CCN(C(=O)C4CCN(c5ccc(Nc6ncc(N(C)C=O)c(N(C)c7ccccc7C)n6)c(OCC)c5)CC4)CC3)CC2)cc1
InChIInChI=1S/C58H72F3N13O6/c1-6-41-30-45(50(77)32-49(41)76)52(62)74(53(63)55(78)65-36-58(59,60)61)43-14-12-39(13-15-43)34-70-26-28-71(29-27-70)35-40-18-22-73(23-19-40)56(79)42-20-24-72(25-21-42)44-16-17-46(51(31-44)80-7-2)66-57-64-33-48(68(4)37-75)54(67-57)69(5)47-11-9-8-10-38(47)3/h8-17,30-33,37,40,42,62-63,76-77H,6-7,18-29,34-36H2,1-5H3,(H,65,78)(H,64,66,67)/b62-52+,63-53+
InChIKeyPIEILFCFCQUXOB-YTHPSQEUSA-N
XLogP8.02
TPSA221.12 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.29
LogP ≤ 58.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 167018718) is 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]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-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]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(CN2CCN(CC3CCN(C(=O)C4CCN(c5ccc(Nc6ncc(N(C)C=O)c(N(C)c7ccccc7C)n6)c(OCC)c5)CC4)CC3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PIEILFCFCQUXOB-YTHPSQEUSA-N. The full InChI is InChI=1S/C58H72F3N13O6/c1-6-41-30-45(50(77)32-49(41)76)52(62)74(53(63)55(78)65-36-58(59,60)61)43-14-12-39(13-15-43)34-70-26-28-71(29-27-70)35-40-18-22-73(23-19-40)56(79)42-20-24-72(25-21-42)44-16-17-46(51(31-44)80-7-2)66-57-64-33-48(68(4)37-75)54(67-57)69(5)47-11-9-8-10-38(47)3/h8-17,30-33,37,40,42,62-63,76-77H,6-7,18-29,34-36H2,1-5H3,(H,65,78)(H,64,66,67)/b62-52+,63-53+.
What are the key properties of 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 1104.29 g/mol, XLogP of 8.02, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[1-[1-[4-[[4-(N,2-dimethylanilino)-5-[formyl(methyl)amino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-N-(5-ethyl-2,4-dihydroxybenzenecarboximidoyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 167018718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).