N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide

C29H26N4O5S — CID 54184667

IUPACN-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1
InChIInChI=1S/C29H26N4O5S/c1-39(35,36)16-15-30-29(34)27-14-13-26(38-27)21-7-12-25-24(17-21)28(32-19-31-25)33-22-8-10-23(11-9-22)37-18-20-5-3-2-4-6-20/h2-14,17,19H,15-16,18H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyPEGMJAWCBJOPAD-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.99
Rot. Bonds10

About N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide

N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide (PubChem CID 54184667) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide
PubChem CID54184667
Molecular FormulaC29H26N4O5S
Molecular Weight542.62 g/mol
Exact Mass542.16
IUPAC NameN-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1
InChIInChI=1S/C29H26N4O5S/c1-39(35,36)16-15-30-29(34)27-14-13-26(38-27)21-7-12-25-24(17-21)28(32-19-31-25)33-22-8-10-23(11-9-22)37-18-20-5-3-2-4-6-20/h2-14,17,19H,15-16,18H2,1H3,(H,30,34)(H,31,32,33)
InChIKeyPEGMJAWCBJOPAD-UHFFFAOYSA-N
XLogP4.99
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-(2-methylsulfonylethylamino)propoxy]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329486
5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-carboxylic acid
CID 22112894
acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
5-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]-N-hydroxyfuran-2-carboxamide
CID 143805213
6-methylsulfanyl-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 57260574
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;2-hydroxybenzoic acid
CID 67433728
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
2-[[5-[4-(4-phenylmethoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]furan-2-yl]methylamino]acetic acid
CID 44585507
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide?
The IUPAC name of N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide (CID 54184667) is N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide.
What is the SMILES notation for N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide?
The canonical SMILES for N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide is CS(=O)(=O)CCNC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1.
What is the InChIKey of N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide?
The InChIKey is PEGMJAWCBJOPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-39(35,36)16-15-30-29(34)27-14-13-26(38-27)21-7-12-25-24(17-21)28(32-19-31-25)33-22-8-10-23(11-9-22)37-18-20-5-3-2-4-6-20/h2-14,17,19H,15-16,18H2,1H3,(H,30,34)(H,31,32,33).
What are the key properties of N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide?
N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-5-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]furan-2-carboxamide is sourced from PubChem (CID 54184667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).