6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride

C30H28ClF3N4O4S — CID 57394602

IUPAC6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(C(F)(F)F)c4)c3c2)o1.Cl
InChIInChI=1S/C30H27F3N4O4S.ClH/c1-42(38,39)14-13-34-17-23-9-12-27(41-23)21-7-10-26-24(15-21)29(36-19-35-26)37-22-8-11-28(25(16-22)30(31,32)33)40-18-20-5-3-2-4-6-20;/h2-12,15-16,19,34H,13-14,17-18H2,1H3,(H,35,36,37);1H
InChIKeyYVXGUCHVNMVCSB-UHFFFAOYSA-N
MW633.09 g/mol
LogP6.79
Rot. Bonds11

About 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride (PubChem CID 57394602) has the molecular formula C30H28ClF3N4O4S and a molecular weight of 633.09 g/mol. Its IUPAC name is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
PubChem CID57394602
Molecular FormulaC30H28ClF3N4O4S
Molecular Weight633.09 g/mol
Exact Mass632.15
IUPAC Name6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(C(F)(F)F)c4)c3c2)o1.Cl
InChIInChI=1S/C30H27F3N4O4S.ClH/c1-42(38,39)14-13-34-17-23-9-12-27(41-23)21-7-10-26-24(15-21)29(36-19-35-26)37-22-8-11-28(25(16-22)30(31,32)33)40-18-20-5-3-2-4-6-20;/h2-12,15-16,19,34H,13-14,17-18H2,1H3,(H,35,36,37);1H
InChIKeyYVXGUCHVNMVCSB-UHFFFAOYSA-N
XLogP6.79
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.09
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
The IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride (CID 57394602) is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
The canonical SMILES for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(C(F)(F)F)c4)c3c2)o1.Cl.
What is the InChIKey of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
The InChIKey is YVXGUCHVNMVCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4S.ClH/c1-42(38,39)14-13-34-17-23-9-12-27(41-23)21-7-10-26-24(15-21)29(36-19-35-26)37-22-8-11-28(25(16-22)30(31,32)33)40-18-20-5-3-2-4-6-20;/h2-12,15-16,19,34H,13-14,17-18H2,1H3,(H,35,36,37);1H.
What are the key properties of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride?
6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride has a molecular weight of 633.09 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 57394602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).