4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

C25H18BrFN6O — CID 163272097

IUPAC4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cc(Br)ccc3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C25H18BrFN6O/c1-13-5-7-16-15(9-10-29-24(16)32-20-11-14(26)6-8-19(20)27)21(13)33-25(34)18-4-2-3-17-22(18)30-12-31-23(17)28/h2-12H,1H3,(H,29,32)(H,33,34)(H2,28,30,31)
InChIKeyKXEHNNQLFOEWHI-UHFFFAOYSA-N
MW517.36 g/mol
LogP5.97
Rot. Bonds4

About 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272097) has the molecular formula C25H18BrFN6O and a molecular weight of 517.36 g/mol. Its IUPAC name is 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272097
Molecular FormulaC25H18BrFN6O
Molecular Weight517.36 g/mol
Exact Mass516.07
IUPAC Name4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cc(Br)ccc3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C25H18BrFN6O/c1-13-5-7-16-15(9-10-29-24(16)32-20-11-14(26)6-8-19(20)27)21(13)33-25(34)18-4-2-3-17-22(18)30-12-31-23(17)28/h2-12H,1H3,(H,29,32)(H,33,34)(H2,28,30,31)
InChIKeyKXEHNNQLFOEWHI-UHFFFAOYSA-N
XLogP5.97
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.36
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272097) is 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is Cc1ccc2c(Nc3cc(Br)ccc3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is KXEHNNQLFOEWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrFN6O/c1-13-5-7-16-15(9-10-29-24(16)32-20-11-14(26)6-8-19(20)27)21(13)33-25(34)18-4-2-3-17-22(18)30-12-31-23(17)28/h2-12H,1H3,(H,29,32)(H,33,34)(H2,28,30,31).
What are the key properties of 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 517.36 g/mol, XLogP of 5.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(5-bromo-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).