N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C32H26FN5O2 — CID 68942374

IUPACN-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cc4ccccc4o3)cc2n1
InChIInChI=1S/C32H26FN5O2/c1-38(2)32-36-27-17-23(29-18-22-5-3-4-6-28(22)40-29)11-16-26(27)30(37-32)34-19-20-7-14-25(15-8-20)35-31(39)21-9-12-24(33)13-10-21/h3-18H,19H2,1-2H3,(H,35,39)(H,34,36,37)
InChIKeyCHWDFATUFMGIJS-UHFFFAOYSA-N
MW531.59 g/mol
LogP7.11
Rot. Bonds7

About N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 68942374) has the molecular formula C32H26FN5O2 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID68942374
Molecular FormulaC32H26FN5O2
Molecular Weight531.59 g/mol
Exact Mass531.21
IUPAC NameN-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cc4ccccc4o3)cc2n1
InChIInChI=1S/C32H26FN5O2/c1-38(2)32-36-27-17-23(29-18-22-5-3-4-6-28(22)40-29)11-16-26(27)30(37-32)34-19-20-7-14-25(15-8-20)35-31(39)21-9-12-24(33)13-10-21/h3-18H,19H2,1-2H3,(H,35,39)(H,34,36,37)
InChIKeyCHWDFATUFMGIJS-UHFFFAOYSA-N
XLogP7.11
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 68942374) is N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cc4ccccc4o3)cc2n1.
What is the InChIKey of N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is CHWDFATUFMGIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O2/c1-38(2)32-36-27-17-23(29-18-22-5-3-4-6-28(22)40-29)11-16-26(27)30(37-32)34-19-20-7-14-25(15-8-20)35-31(39)21-9-12-24(33)13-10-21/h3-18H,19H2,1-2H3,(H,35,39)(H,34,36,37).
What are the key properties of N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 531.59 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[7-(1-benzofuran-2-yl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 68942374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).