[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C27H26FN5O — CID 56943479

IUPAC[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCCN(C)Cc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H26FN5O/c1-3-32(2)14-20-8-10-21(28)13-22(20)17-9-11-24-23(12-17)25(31-27(29)30-24)26(34)33-15-18-6-4-5-7-19(18)16-33/h4-13H,3,14-16H2,1-2H3,(H2,29,30,31)
InChIKeyVMEQHUVBYLDOTO-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.63
Rot. Bonds5

About [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943479) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID56943479
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC Name[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCCN(C)Cc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H26FN5O/c1-3-32(2)14-20-8-10-21(28)13-22(20)17-9-11-24-23(12-17)25(31-27(29)30-24)26(34)33-15-18-6-4-5-7-19(18)16-33/h4-13H,3,14-16H2,1-2H3,(H2,29,30,31)
InChIKeyVMEQHUVBYLDOTO-UHFFFAOYSA-N
XLogP4.63
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943479) is [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CCN(C)Cc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is VMEQHUVBYLDOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-3-32(2)14-20-8-10-21(28)13-22(20)17-9-11-24-23(12-17)25(31-27(29)30-24)26(34)33-15-18-6-4-5-7-19(18)16-33/h4-13H,3,14-16H2,1-2H3,(H2,29,30,31).
What are the key properties of [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 455.54 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-[[ethyl(methyl)amino]methyl]-5-fluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).