2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C53H69BrN15O3P — CID 174040010

IUPAC2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
SMILESC/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC/C=C/C(=C\N(C)N)c2cc(N)c(OC)cc2N2CCC3CCN(C)C3C2)cc1N1CCC2CCN(C)C2C1
InChIInChI=1S/C53H69BrN15O3P/c1-58-28-36(27-55)38-24-43(63-53-61-29-39(54)52(64-53)62-42-11-10-41-50(60-17-16-59-41)51(42)73(6,7)70)49(26-45(38)69-21-15-34-13-19-66(3)47(34)32-69)72-22-8-9-35(30-67(4)57)37-23-40(56)48(71-5)25-44(37)68-20-14-33-12-18-65(2)46(33)31-68/h8-11,16-17,23-30,33-34,46-47H,12-15,18-22,31-32,55-57H2,1-7H3,(H2,61,62,63,64)/b9-8+,35-30+,36-27?,58-28+
InChIKeyZPHMYLVMUHVGJW-XUAHIVDXSA-N
MW1075.11 g/mol
LogP7.35
Rot. Bonds16

About 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 174040010) has the molecular formula C53H69BrN15O3P and a molecular weight of 1075.11 g/mol. Its IUPAC name is 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
PubChem CID174040010
Molecular FormulaC53H69BrN15O3P
Molecular Weight1075.11 g/mol
Exact Mass1073.46
IUPAC Name2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
SMILESC/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC/C=C/C(=C\N(C)N)c2cc(N)c(OC)cc2N2CCC3CCN(C)C3C2)cc1N1CCC2CCN(C)C2C1
InChIInChI=1S/C53H69BrN15O3P/c1-58-28-36(27-55)38-24-43(63-53-61-29-39(54)52(64-53)62-42-11-10-41-50(60-17-16-59-41)51(42)73(6,7)70)49(26-45(38)69-21-15-34-13-19-66(3)47(34)32-69)72-22-8-9-35(30-67(4)57)37-23-40(56)48(71-5)25-44(37)68-20-14-33-12-18-65(2)46(33)31-68/h8-11,16-17,23-30,33-34,46-47H,12-15,18-22,31-32,55-57H2,1-7H3,(H2,61,62,63,64)/b9-8+,35-30+,36-27?,58-28+
InChIKeyZPHMYLVMUHVGJW-XUAHIVDXSA-N
XLogP7.35
TPSA217.77 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.11
LogP ≤ 57.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 174040033
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163782694
2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155743427
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155427084
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 174020601
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146624195
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155426826
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240373
5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155239958
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethenyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240181
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(2,6-dimethylmorpholin-4-yl)-2-methoxyphenyl]-5-bromo-4-N-(4-dimethylphosphoryl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)pyrimidine-2,4-diamine
CID 174039929
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-1-(1-methylazetidin-3-yl)-2,3-dihydroindol-5-yl]pyrimidine-2,4-diamine
CID 155427219

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 174040010) is 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is C/N=C/C(=CN)c1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC/C=C/C(=C\N(C)N)c2cc(N)c(OC)cc2N2CCC3CCN(C)C3C2)cc1N1CCC2CCN(C)C2C1.
What is the InChIKey of 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is ZPHMYLVMUHVGJW-XUAHIVDXSA-N. The full InChI is InChI=1S/C53H69BrN15O3P/c1-58-28-36(27-55)38-24-43(63-53-61-29-39(54)52(64-53)62-42-11-10-41-50(60-17-16-59-41)51(42)73(6,7)70)49(26-45(38)69-21-15-34-13-19-66(3)47(34)32-69)72-22-8-9-35(30-67(4)57)37-23-40(56)48(71-5)25-44(37)68-20-14-33-12-18-65(2)46(33)31-68/h8-11,16-17,23-30,33-34,46-47H,12-15,18-22,31-32,55-57H2,1-7H3,(H2,61,62,63,64)/b9-8+,35-30+,36-27?,58-28+.
What are the key properties of 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 1075.11 g/mol, XLogP of 7.35, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 174040010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).