N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide

C23H23N5O3S — CID 54460110

IUPACN-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(CNS(C)(=O)=O)cc3)nc3ccccc23)c1
InChIInChI=1S/C23H23N5O3S/c1-31-19-7-5-6-18(14-19)25-22-20-8-3-4-9-21(20)27-23(28-22)26-17-12-10-16(11-13-17)15-24-32(2,29)30/h3-14,24H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyXBANUEHKNKDNBH-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.17
Rot. Bonds8

About N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide

N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 54460110) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide
PubChem CID54460110
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCOc1cccc(Nc2nc(Nc3ccc(CNS(C)(=O)=O)cc3)nc3ccccc23)c1
InChIInChI=1S/C23H23N5O3S/c1-31-19-7-5-6-18(14-19)25-22-20-8-3-4-9-21(20)27-23(28-22)26-17-12-10-16(11-13-17)15-24-32(2,29)30/h3-14,24H,15H2,1-2H3,(H2,25,26,27,28)
InChIKeyXBANUEHKNKDNBH-UHFFFAOYSA-N
XLogP4.17
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
3-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]benzoic acid
CID 71691164
4-N-(3-methoxyphenyl)-2-N-(4-piperidin-1-ylphenyl)quinazoline-2,4-diamine
CID 54514405
4-[[4-(4-methoxyanilino)quinazolin-2-yl]amino]phenol
CID 54556640
4-N-[(4-methoxyphenyl)methyl]-2-N-pyridin-4-ylquinazoline-2,4-diamine
CID 71690909
2-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
CID 50947631
2-N-(3-methylphenyl)-4-N-phenylquinazoline-2,4-diamine
CID 71690518
2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;hydrochloride
CID 67725035
2-(2-fluorophenyl)-N-(3-methoxyphenyl)quinazolin-4-amine
CID 757186
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
2-N-(4-fluorophenyl)-4-N-phenylquinazoline-2,4-diamine;hydrochloride
CID 67720007

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide (CID 54460110) is N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide is COc1cccc(Nc2nc(Nc3ccc(CNS(C)(=O)=O)cc3)nc3ccccc23)c1.
What is the InChIKey of N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is XBANUEHKNKDNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-31-19-7-5-6-18(14-19)25-22-20-8-3-4-9-21(20)27-23(28-22)26-17-12-10-16(11-13-17)15-24-32(2,29)30/h3-14,24H,15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide?
N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 449.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(3-methoxyanilino)quinazolin-2-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 54460110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).