N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C28H34FN6O3P — CID 154953338

IUPACN-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4P)cnc23)ccc1C(=O)NCCOCC(C)(C)N
InChIInChI=1S/C28H34FN6O3P/c1-5-17-14-18(6-7-19(17)27(36)32-11-13-38-16-28(2,3)30)34-25-26-33-15-21(35(26)12-10-31-25)20-8-9-22(37-4)23(29)24(20)39/h6-10,12,14-15H,5,11,13,16,30,39H2,1-4H3,(H,31,34)(H,32,36)
InChIKeyICDWHYQRDUJLPY-UHFFFAOYSA-N
MW552.59 g/mol
LogP3.83
Rot. Bonds11

About N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 154953338) has the molecular formula C28H34FN6O3P and a molecular weight of 552.59 g/mol. Its IUPAC name is N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
PubChem CID154953338
Molecular FormulaC28H34FN6O3P
Molecular Weight552.59 g/mol
Exact Mass552.24
IUPAC NameN-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4P)cnc23)ccc1C(=O)NCCOCC(C)(C)N
InChIInChI=1S/C28H34FN6O3P/c1-5-17-14-18(6-7-19(17)27(36)32-11-13-38-16-28(2,3)30)34-25-26-33-15-21(35(26)12-10-31-25)20-8-9-22(37-4)23(29)24(20)39/h6-10,12,14-15H,5,11,13,16,30,39H2,1-4H3,(H,31,34)(H,32,36)
InChIKeyICDWHYQRDUJLPY-UHFFFAOYSA-N
XLogP3.83
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
The IUPAC name of N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 154953338) is N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.
What is the SMILES notation for N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
The canonical SMILES for N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4P)cnc23)ccc1C(=O)NCCOCC(C)(C)N.
What is the InChIKey of N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
The InChIKey is ICDWHYQRDUJLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN6O3P/c1-5-17-14-18(6-7-19(17)27(36)32-11-13-38-16-28(2,3)30)34-25-26-33-15-21(35(26)12-10-31-25)20-8-9-22(37-4)23(29)24(20)39/h6-10,12,14-15H,5,11,13,16,30,39H2,1-4H3,(H,31,34)(H,32,36).
What are the key properties of N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?
N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 552.59 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-methylpropoxy)ethyl]-2-ethyl-4-[[3-(3-fluoro-4-methoxy-2-phosphanylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 154953338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).