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

C37H44BrN10O4P — CID 168806547

IUPACtert-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
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCN2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H44BrN10O4P/c1-37(2,3)52-36(49)47-15-10-22(11-16-47)48-17-12-29-24(20-42-46(29)4)23-18-28(31(51-5)19-30(23)48)44-35-41-21-25(38)34(45-35)43-27-9-8-26-32(40-14-13-39-26)33(27)53(6,7)50/h8-9,13-14,18-22H,10-12,15-17H2,1-7H3,(H2,41,43,44,45)
InChIKeyRCTORKYWQVNVSP-UHFFFAOYSA-N
MW803.70 g/mol
LogP7.09
Rot. Bonds7

About 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

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 (PubChem CID 168806547) has the molecular formula C37H44BrN10O4P and a molecular weight of 803.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID168806547
Molecular FormulaC37H44BrN10O4P
Molecular Weight803.70 g/mol
Exact Mass802.25
IUPAC Nametert-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
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCN2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H44BrN10O4P/c1-37(2,3)52-36(49)47-15-10-22(11-16-47)48-17-12-29-24(20-42-46(29)4)23-18-28(31(51-5)19-30(23)48)44-35-41-21-25(38)34(45-35)43-27-9-8-26-32(40-14-13-39-26)33(27)53(6,7)50/h8-9,13-14,18-22H,10-12,15-17H2,1-7H3,(H2,41,43,44,45)
InChIKeyRCTORKYWQVNVSP-UHFFFAOYSA-N
XLogP7.09
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.70
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 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
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
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
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
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
[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 163847814
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
2-N-[(4aR)-9-methoxy-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 164550565
2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 164550615
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCN2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is RCTORKYWQVNVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44BrN10O4P/c1-37(2,3)52-36(49)47-15-10-22(11-16-47)48-17-12-29-24(20-42-46(29)4)23-18-28(31(51-5)19-30(23)48)44-35-41-21-25(38)34(45-35)43-27-9-8-26-32(40-14-13-39-26)33(27)53(6,7)50/h8-9,13-14,18-22H,10-12,15-17H2,1-7H3,(H2,41,43,44,45).
What are the key properties of 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?
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 has a molecular weight of 803.70 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168806547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).