N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide

C28H23FN4O2 — CID 68946848

IUPACN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide
SMILESCN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)C(=O)c1ccco1
InChIInChI=1S/C28H23FN4O2/c1-33(28(34)26-8-5-13-35-26)17-22-14-20(9-11-24(22)29)21-10-12-25-23(15-21)27(32-18-31-25)30-16-19-6-3-2-4-7-19/h2-15,18H,16-17H2,1H3,(H,30,31,32)
InChIKeyRMYYFMLSDWUOEH-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.91
Rot. Bonds7

About N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide

N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide (PubChem CID 68946848) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide
PubChem CID68946848
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC NameN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide
SMILESCN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)C(=O)c1ccco1
InChIInChI=1S/C28H23FN4O2/c1-33(28(34)26-8-5-13-35-26)17-22-14-20(9-11-24(22)29)21-10-12-25-23(15-21)27(32-18-31-25)30-16-19-6-3-2-4-7-19/h2-15,18H,16-17H2,1H3,(H,30,31,32)
InChIKeyRMYYFMLSDWUOEH-UHFFFAOYSA-N
XLogP5.91
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide (CID 68946848) is N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide is CN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)C(=O)c1ccco1.
What is the InChIKey of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide?
The InChIKey is RMYYFMLSDWUOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-33(28(34)26-8-5-13-35-26)17-22-14-20(9-11-24(22)29)21-10-12-25-23(15-21)27(32-18-31-25)30-16-19-6-3-2-4-7-19/h2-15,18H,16-17H2,1H3,(H,30,31,32).
What are the key properties of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide?
N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 68946848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).