N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide

C55H59F3N17O3+ — CID 91143685

IUPACN-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cccc(OC(F)(F)F)c3)cc2Nc2ncnc3cnc(N4CCCN(C)CC4)nc23)c2cnc(N3CCCN(C)CC3)nc12
InChIInChI=1S/C55H58F3N17O3/c1-35-14-15-36(51(76)64-39-10-6-12-41(28-39)70(2)3)26-43(35)66-50-48-46(31-60-54(69-48)74-21-9-19-72(5)23-25-74)75(34-63-50)32-38-17-16-37(52(77)65-40-11-7-13-42(29-40)78-55(56,57)58)27-44(38)67-49-47-45(61-33-62-49)30-59-53(68-47)73-20-8-18-71(4)22-24-73/h6-7,10-17,26-31,33-34H,8-9,18-25,32H2,1-5H3,(H3,61,62,64,65,67,76,77)/p+1
InChIKeyJDDOZOZKJRJEOC-UHFFFAOYSA-O
MW1063.19 g/mol
LogP7.64
Rot. Bonds14

About N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide

N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide (PubChem CID 91143685) has the molecular formula C55H59F3N17O3+ and a molecular weight of 1063.19 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide
PubChem CID91143685
Molecular FormulaC55H59F3N17O3+
Molecular Weight1063.19 g/mol
Exact Mass1062.49
IUPAC NameN-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cccc(OC(F)(F)F)c3)cc2Nc2ncnc3cnc(N4CCCN(C)CC4)nc23)c2cnc(N3CCCN(C)CC3)nc12
InChIInChI=1S/C55H58F3N17O3/c1-35-14-15-36(51(76)64-39-10-6-12-41(28-39)70(2)3)26-43(35)66-50-48-46(31-60-54(69-48)74-21-9-19-72(5)23-25-74)75(34-63-50)32-38-17-16-37(52(77)65-40-11-7-13-42(29-40)78-55(56,57)58)27-44(38)67-49-47-45(61-33-62-49)30-59-53(68-47)73-20-8-18-71(4)22-24-73/h6-7,10-17,26-31,33-34H,8-9,18-25,32H2,1-5H3,(H3,61,62,64,65,67,76,77)/p+1
InChIKeyJDDOZOZKJRJEOC-UHFFFAOYSA-O
XLogP7.64
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.19
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

Bay-885
CID 134128280
[4-[4-(4-Fluoro-3-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 164617145
US8653087, III-593
CID 46181822
3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035503
3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035504
3-[[4-amino-2-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035505
US8653087, III-2
CID 68035603
US8653087, III-32
CID 68035657
US8653087, III-146
CID 68035842
US8653087, III-147
CID 68035843
US8653087, III-148
CID 68035844
US8653087, III-149
CID 68035845

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The IUPAC name of N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide (CID 91143685) is N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The canonical SMILES for N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide is Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cccc(OC(F)(F)F)c3)cc2Nc2ncnc3cnc(N4CCCN(C)CC4)nc23)c2cnc(N3CCCN(C)CC3)nc12.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide?
The InChIKey is JDDOZOZKJRJEOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H58F3N17O3/c1-35-14-15-36(51(76)64-39-10-6-12-41(28-39)70(2)3)26-43(35)66-50-48-46(31-60-54(69-48)74-21-9-19-72(5)23-25-74)75(34-63-50)32-38-17-16-37(52(77)65-40-11-7-13-42(29-40)78-55(56,57)58)27-44(38)67-49-47-45(61-33-62-49)30-59-53(68-47)73-20-8-18-71(4)22-24-73/h6-7,10-17,26-31,33-34H,8-9,18-25,32H2,1-5H3,(H3,61,62,64,65,67,76,77)/p+1.
What are the key properties of N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide?
N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide has a molecular weight of 1063.19 g/mol, XLogP of 7.64, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-4-methyl-3-[[6-(4-methyl-1,4-diazepan-1-yl)-1-[[2-[[6-(4-methyl-1,4-diazepan-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]benzamide is sourced from PubChem (CID 91143685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).