3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide

C25H28FN5O2 — CID 175807208

IUPAC3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2cc(C)c3c(c2)CN(C)CC3)nc1-c1c(F)cccc1OC
InChIInChI=1S/C25H28FN5O2/c1-5-19-22(21-18(26)7-6-8-20(21)33-4)30-25(23(29-19)24(27)32)28-16-11-14(2)17-9-10-31(3)13-15(17)12-16/h6-8,11-12H,5,9-10,13H2,1-4H3,(H2,27,32)(H,28,30)
InChIKeyKEWKTQVUOBLSFO-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.99
Rot. Bonds6

About 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide

3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide (PubChem CID 175807208) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide
PubChem CID175807208
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2cc(C)c3c(c2)CN(C)CC3)nc1-c1c(F)cccc1OC
InChIInChI=1S/C25H28FN5O2/c1-5-19-22(21-18(26)7-6-8-20(21)33-4)30-25(23(29-19)24(27)32)28-16-11-14(2)17-9-10-31(3)13-15(17)12-16/h6-8,11-12H,5,9-10,13H2,1-4H3,(H2,27,32)(H,28,30)
InChIKeyKEWKTQVUOBLSFO-UHFFFAOYSA-N
XLogP3.99
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide (CID 175807208) is 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cc(C)c3c(c2)CN(C)CC3)nc1-c1c(F)cccc1OC.
What is the InChIKey of 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide?
The InChIKey is KEWKTQVUOBLSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-5-19-22(21-18(26)7-6-8-20(21)33-4)30-25(23(29-19)24(27)32)28-16-11-14(2)17-9-10-31(3)13-15(17)12-16/h6-8,11-12H,5,9-10,13H2,1-4H3,(H2,27,32)(H,28,30).
What are the key properties of 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide?
3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-6-ethyl-5-(2-fluoro-6-methoxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 175807208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).