4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide

C67H76N14O7 — CID 169133221

IUPAC4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
SMILESCc1cc(Nc2ncnc3cnc(N4CCNCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C/C=C/C(O)O)CC/C=C/C(=O)N2CCN(c3cc4c(Nc5ccc(Oc6ccc(C(=O)NCC(C)(C)C)cc6)c(C)c5)ncnc4cn3)CC2)cc1
InChIInChI=1S/C67H76N14O7/c1-44-34-48(77-62-52-36-58(79-28-26-68-27-29-79)69-38-54(52)73-42-75-62)16-22-57(44)88-51-20-14-47(15-21-51)65(86)72-41-67(6,25-9-11-61(83)84)24-8-7-10-60(82)81-32-30-80(31-33-81)59-37-53-55(39-70-59)74-43-76-63(53)78-49-17-23-56(45(2)35-49)87-50-18-12-46(13-19-50)64(85)71-40-66(3,4)5/h7,9-23,34-39,42-43,61,68,83-84H,8,24-33,40-41H2,1-6H3,(H,71,85)(H,72,86)(H,73,75,77)(H,74,76,78)/b10-7+,11-9+
InChIKeyUMSRDHFTQAFOLQ-PPZOTWNKSA-N
MW1189.44 g/mol
LogP9.92
Rot. Bonds22

About 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide

4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide (PubChem CID 169133221) has the molecular formula C67H76N14O7 and a molecular weight of 1189.44 g/mol. Its IUPAC name is 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
PubChem CID169133221
Molecular FormulaC67H76N14O7
Molecular Weight1189.44 g/mol
Exact Mass1188.60
IUPAC Name4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
SMILESCc1cc(Nc2ncnc3cnc(N4CCNCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C/C=C/C(O)O)CC/C=C/C(=O)N2CCN(c3cc4c(Nc5ccc(Oc6ccc(C(=O)NCC(C)(C)C)cc6)c(C)c5)ncnc4cn3)CC2)cc1
InChIInChI=1S/C67H76N14O7/c1-44-34-48(77-62-52-36-58(79-28-26-68-27-29-79)69-38-54(52)73-42-75-62)16-22-57(44)88-51-20-14-47(15-21-51)65(86)72-41-67(6,25-9-11-61(83)84)24-8-7-10-60(82)81-32-30-80(31-33-81)59-37-53-55(39-70-59)74-43-76-63(53)78-49-17-23-56(45(2)35-49)87-50-18-12-46(13-19-50)64(85)71-40-66(3,4)5/h7,9-23,34-39,42-43,61,68,83-84H,8,24-33,40-41H2,1-6H3,(H,71,85)(H,72,86)(H,73,75,77)(H,74,76,78)/b10-7+,11-9+
InChIKeyUMSRDHFTQAFOLQ-PPZOTWNKSA-N
XLogP9.92
TPSA257.34 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.44
LogP ≤ 59.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide with MolForge

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Related Compounds

N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
CID 69054481
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
CID 11318477
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 69052687
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
CID 11375738
4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 69151511
N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]cyclopropanecarboxamide
CID 10300234
N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide
CID 10302751
1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133180

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide (CID 169133221) is 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide is Cc1cc(Nc2ncnc3cnc(N4CCNCC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C/C=C/C(O)O)CC/C=C/C(=O)N2CCN(c3cc4c(Nc5ccc(Oc6ccc(C(=O)NCC(C)(C)C)cc6)c(C)c5)ncnc4cn3)CC2)cc1.
What is the InChIKey of 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
The InChIKey is UMSRDHFTQAFOLQ-PPZOTWNKSA-N. The full InChI is InChI=1S/C67H76N14O7/c1-44-34-48(77-62-52-36-58(79-28-26-68-27-29-79)69-38-54(52)73-42-75-62)16-22-57(44)88-51-20-14-47(15-21-51)65(86)72-41-67(6,25-9-11-61(83)84)24-8-7-10-60(82)81-32-30-80(31-33-81)59-37-53-55(39-70-59)74-43-76-63(53)78-49-17-23-56(45(2)35-49)87-50-18-12-46(13-19-50)64(85)71-40-66(3,4)5/h7,9-23,34-39,42-43,61,68,83-84H,8,24-33,40-41H2,1-6H3,(H,71,85)(H,72,86)(H,73,75,77)(H,74,76,78)/b10-7+,11-9+.
What are the key properties of 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide?
4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 1189.44 g/mol, XLogP of 9.92, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 169133221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).