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

C29H33BrN11O2P — CID 171362279

IUPAC6-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
SMILESCOc1nc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3NP(C)(C)=O)n1)-c1cnn(C)c1CCN2C(C)C
InChIInChI=1S/C29H33BrN11O2P/c1-16(2)41-12-9-23-18(14-34-40(23)3)17-13-22(28(43-4)38-27(17)41)36-29-33-15-19(30)26(37-29)35-21-8-7-20-24(32-11-10-31-20)25(21)39-44(5,6)42/h7-8,10-11,13-16H,9,12H2,1-6H3,(H,39,42)(H2,33,35,36,37)
InChIKeyRXWRRTRGCCKECS-UHFFFAOYSA-N
MW678.54 g/mol
LogP6.19
Rot. Bonds8

About 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

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 (PubChem CID 171362279) has the molecular formula C29H33BrN11O2P and a molecular weight of 678.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID171362279
Molecular FormulaC29H33BrN11O2P
Molecular Weight678.54 g/mol
Exact Mass677.17
IUPAC Name6-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
SMILESCOc1nc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3NP(C)(C)=O)n1)-c1cnn(C)c1CCN2C(C)C
InChIInChI=1S/C29H33BrN11O2P/c1-16(2)41-12-9-23-18(14-34-40(23)3)17-13-22(28(43-4)38-27(17)41)36-29-33-15-19(30)26(37-29)35-21-8-7-20-24(32-11-10-31-20)25(21)39-44(5,6)42/h7-8,10-11,13-16H,9,12H2,1-6H3,(H,39,42)(H2,33,35,36,37)
InChIKeyRXWRRTRGCCKECS-UHFFFAOYSA-N
XLogP6.19
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.54
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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-(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-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
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-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-[2-methoxy-5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 175144903
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine
CID 155240207
5-bromo-4-N-(5-dimethylphosphinothioylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
CID 155239890
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3NP(C)(C)=O)n1)-c1cnn(C)c1CCN2C(C)C.
What is the InChIKey of 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?
The InChIKey is RXWRRTRGCCKECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN11O2P/c1-16(2)41-12-9-23-18(14-34-40(23)3)17-13-22(28(43-4)38-27(17)41)36-29-33-15-19(30)26(37-29)35-21-8-7-20-24(32-11-10-31-20)25(21)39-44(5,6)42/h7-8,10-11,13-16H,9,12H2,1-6H3,(H,39,42)(H2,33,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 678.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171362279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).