4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C27H22FN5O2 — CID 68940813

IUPAC4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(NCc3ccco3)nc3ccccc23)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H22FN5O2/c28-20-11-9-19(10-12-20)26(34)31-21-13-7-18(8-14-21)16-29-25-23-5-1-2-6-24(23)32-27(33-25)30-17-22-4-3-15-35-22/h1-15H,16-17H2,(H,31,34)(H2,29,30,32,33)
InChIKeyCKWRKEGEENQUQW-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.84
Rot. Bonds8

About 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68940813) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68940813
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(NCc3ccco3)nc3ccccc23)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H22FN5O2/c28-20-11-9-19(10-12-20)26(34)31-21-13-7-18(8-14-21)16-29-25-23-5-1-2-6-24(23)32-27(33-25)30-17-22-4-3-15-35-22/h1-15H,16-17H2,(H,31,34)(H2,29,30,32,33)
InChIKeyCKWRKEGEENQUQW-UHFFFAOYSA-N
XLogP5.84
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide with MolForge

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Related Compounds

methyl 4-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzoate
CID 11689305
N-[4-(furan-2-ylmethylamino)phenyl]benzamide
CID 112981782
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 39861440
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
1-[3-[[4-[(4-fluorophenyl)methylamino]quinazolin-2-yl]amino]phenyl]ethanone
CID 91963399
tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
CID 157309221
4-N-(furan-2-ylmethyl)-2-N-[(3-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 154620273
N-[4-[[[2-(dimethylamino)-7-[(dimethylamino)methyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 44819571
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
4-fluoro-N-[4-[[[7-methyl-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943848
2-chloro-N-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 25025706
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68940813) is 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is O=C(Nc1ccc(CNc2nc(NCc3ccco3)nc3ccccc23)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is CKWRKEGEENQUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c28-20-11-9-19(10-12-20)26(34)31-21-13-7-18(8-14-21)16-29-25-23-5-1-2-6-24(23)32-27(33-25)30-17-22-4-3-15-35-22/h1-15H,16-17H2,(H,31,34)(H2,29,30,32,33).
What are the key properties of 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 467.50 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[[2-(furan-2-ylmethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68940813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).