6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide

C31H33BrN10O2 — CID 168806534

IUPAC6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3C(=O)N(C)C)n1)-c1cnn(C)c1CCN2C(C)C
InChIInChI=1S/C31H33BrN10O2/c1-17(2)42-12-9-24-19(15-36-41(24)5)18-13-23(26(44-6)14-25(18)42)38-31-35-16-20(32)29(39-31)37-21-7-8-22-28(34-11-10-33-22)27(21)30(43)40(3)4/h7-8,10-11,13-17H,9,12H2,1-6H3,(H2,35,37,38,39)
InChIKeyWEDMCIIVGCZYJC-UHFFFAOYSA-N
MW657.58 g/mol
LogP5.55
Rot. Bonds7

About 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide

6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide (PubChem CID 168806534) has the molecular formula C31H33BrN10O2 and a molecular weight of 657.58 g/mol. Its IUPAC name is 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide.

Molecular Properties

Compound Name6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide
PubChem CID168806534
Molecular FormulaC31H33BrN10O2
Molecular Weight657.58 g/mol
Exact Mass656.20
IUPAC Name6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3C(=O)N(C)C)n1)-c1cnn(C)c1CCN2C(C)C
InChIInChI=1S/C31H33BrN10O2/c1-17(2)42-12-9-24-19(15-36-41(24)5)18-13-23(26(44-6)14-25(18)42)38-31-35-16-20(32)29(39-31)37-21-7-8-22-28(34-11-10-33-22)27(21)30(43)40(3)4/h7-8,10-11,13-17H,9,12H2,1-6H3,(H2,35,37,38,39)
InChIKeyWEDMCIIVGCZYJC-UHFFFAOYSA-N
XLogP5.55
TPSA126.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide with MolForge

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Related Compounds

5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163812106
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-9-yl)pyrimidine-2,4-diamine
CID 168806398
6-N-[5-bromo-2-[(12-methoxy-5-methyl-9-propan-2-yl-4,5,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-13-yl)amino]pyrimidin-4-yl]-5-N-dimethylphosphorylquinoxaline-5,6-diamine
CID 171362279
13-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-12-methoxy-5-methyl-4,5-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-9-one
CID 168806527
tert-butyl 4-[9-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-6-yl]piperidine-1-carboxylate
CID 168806547
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(8-methoxy-3-methyl-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine
CID 168806476
5-bromo-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-ethyl-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)pyrimidine-2,4-diamine
CID 168806374
N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278142
N-[6-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 163518048
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168838510
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
6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methylsulfanyl-5-N-propan-2-ylquinoxaline-5,6-diamine
CID 170248851

Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide?
The IUPAC name of 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide (CID 168806534) is 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide.
What is the SMILES notation for 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide?
The canonical SMILES for 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3C(=O)N(C)C)n1)-c1cnn(C)c1CCN2C(C)C.
What is the InChIKey of 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide?
The InChIKey is WEDMCIIVGCZYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN10O2/c1-17(2)42-12-9-24-19(15-36-41(24)5)18-13-23(26(44-6)14-25(18)42)38-31-35-16-20(32)29(39-31)37-21-7-8-22-28(34-11-10-33-22)27(21)30(43)40(3)4/h7-8,10-11,13-17H,9,12H2,1-6H3,(H2,35,37,38,39).
What are the key properties of 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide?
6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide has a molecular weight of 657.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-2-[(8-methoxy-3-methyl-6-propan-2-yl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl)amino]pyrimidin-4-yl]amino]-N,N-dimethylquinoxaline-5-carboxamide is sourced from PubChem (CID 168806534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).