1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea

C23H27FN4O — CID 162643495

IUPAC1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
InChIInChI=1S/C23H27FN4O/c1-14-9-19(24)20(28-22(29)26-8-7-23(2,3)4)12-18(14)16-6-5-15-11-21(25)27-13-17(15)10-16/h5-6,9-13H,7-8H2,1-4H3,(H2,25,27)(H2,26,28,29)
InChIKeyGACBILLVSLDUPV-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.49
Rot. Bonds4

About 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea

1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea (PubChem CID 162643495) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea
PubChem CID162643495
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
InChIInChI=1S/C23H27FN4O/c1-14-9-19(24)20(28-22(29)26-8-7-23(2,3)4)12-18(14)16-6-5-15-11-21(25)27-13-17(15)10-16/h5-6,9-13H,7-8H2,1-4H3,(H2,25,27)(H2,26,28,29)
InChIKeyGACBILLVSLDUPV-UHFFFAOYSA-N
XLogP5.49
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea?
The IUPAC name of 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea (CID 162643495) is 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea is Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1.
What is the InChIKey of 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea?
The InChIKey is GACBILLVSLDUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-14-9-19(24)20(28-22(29)26-8-7-23(2,3)4)12-18(14)16-6-5-15-11-21(25)27-13-17(15)10-16/h5-6,9-13H,7-8H2,1-4H3,(H2,25,27)(H2,26,28,29).
What are the key properties of 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea?
1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea has a molecular weight of 394.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-aminoisoquinolin-7-yl)-2-fluoro-4-methylphenyl]-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 162643495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).