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

C28H26BrN8O3P — CID 168806527

IUPAC13-[[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
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCC2=O
InChIInChI=1S/C28H26BrN8O3P/c1-37-22-7-8-23(38)16-12-24(40-2)21(11-15(16)17(22)13-33-37)35-28-32-14-18(29)27(36-28)34-20-6-5-19-25(31-10-9-30-19)26(20)41(3,4)39/h5-6,9-14H,7-8H2,1-4H3,(H2,32,34,35,36)
InChIKeyNFCSLDOKEXNWJC-UHFFFAOYSA-N
MW633.45 g/mol
LogP5.46
Rot. Bonds6

About 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

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 (PubChem CID 168806527) has the molecular formula C28H26BrN8O3P and a molecular weight of 633.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[[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
PubChem CID168806527
Molecular FormulaC28H26BrN8O3P
Molecular Weight633.45 g/mol
Exact Mass632.10
IUPAC Name13-[[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
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCC2=O
InChIInChI=1S/C28H26BrN8O3P/c1-37-22-7-8-23(38)16-12-24(40-2)21(11-15(16)17(22)13-33-37)35-28-32-14-18(29)27(36-28)34-20-6-5-19-25(31-10-9-30-19)26(20)41(3,4)39/h5-6,9-14H,7-8H2,1-4H3,(H2,32,34,35,36)
InChIKeyNFCSLDOKEXNWJC-UHFFFAOYSA-N
XLogP5.46
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
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-5-propan-2-yl-4,6-dihydropyrazolo[5,4-d][2]benzazepin-9-yl)pyrimidine-2,4-diamine
CID 168806476
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-[5-ethyl-2-methoxy-4-(methylamino)phenyl]pyrimidine-2,4-diamine
CID 155427127
5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155743431
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-[[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
5-bromo-2-N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163816479
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
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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146624195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCC2=O.
What is the InChIKey of 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?
The InChIKey is NFCSLDOKEXNWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN8O3P/c1-37-22-7-8-23(38)16-12-24(40-2)21(11-15(16)17(22)13-33-37)35-28-32-14-18(29)27(36-28)34-20-6-5-19-25(31-10-9-30-19)26(20)41(3,4)39/h5-6,9-14H,7-8H2,1-4H3,(H2,32,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 633.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168806527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).