N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide

C27H30BrN8O2P — CID 155183914

IUPACN-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)ccc1NCCCC
InChIInChI=1S/C27H30BrN8O2P/c1-5-7-12-29-19-9-8-17(15-22(19)34-23(37)6-2)33-27-32-16-18(28)26(36-27)35-21-11-10-20-24(31-14-13-30-20)25(21)39(3,4)38/h6,8-11,13-16,29H,2,5,7,12H2,1,3-4H3,(H,34,37)(H2,32,33,35,36)
InChIKeyCSBQGFDIMSPJFZ-UHFFFAOYSA-N
MW609.47 g/mol
LogP6.25
Rot. Bonds11

About N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide

N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide (PubChem CID 155183914) has the molecular formula C27H30BrN8O2P and a molecular weight of 609.47 g/mol. Its IUPAC name is N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide
PubChem CID155183914
Molecular FormulaC27H30BrN8O2P
Molecular Weight609.47 g/mol
Exact Mass608.14
IUPAC NameN-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)ccc1NCCCC
InChIInChI=1S/C27H30BrN8O2P/c1-5-7-12-29-19-9-8-17(15-22(19)34-23(37)6-2)33-27-32-16-18(28)26(36-27)35-21-11-10-20-24(31-14-13-30-20)25(21)39(3,4)38/h6,8-11,13-16,29H,2,5,7,12H2,1,3-4H3,(H,34,37)(H2,32,33,35,36)
InChIKeyCSBQGFDIMSPJFZ-UHFFFAOYSA-N
XLogP6.25
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.47
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide (CID 155183914) is N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)ccc1NCCCC.
What is the InChIKey of N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide?
The InChIKey is CSBQGFDIMSPJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN8O2P/c1-5-7-12-29-19-9-8-17(15-22(19)34-23(37)6-2)33-27-32-16-18(28)26(36-27)35-21-11-10-20-24(31-14-13-30-20)25(21)39(3,4)38/h6,8-11,13-16,29H,2,5,7,12H2,1,3-4H3,(H,34,37)(H2,32,33,35,36).
What are the key properties of N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide?
N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide has a molecular weight of 609.47 g/mol, XLogP of 6.25, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-(butylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 155183914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).