6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride

C29H29ClN4O4S — CID 57394601

IUPAC6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
SMILESCS(=O)(=O)CCNCc1coc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)c1.Cl
InChIInChI=1S/C29H28N4O4S.ClH/c1-38(34,35)14-13-30-17-22-15-28(37-19-22)23-7-12-27-26(16-23)29(32-20-31-27)33-24-8-10-25(11-9-24)36-18-21-5-3-2-4-6-21;/h2-12,15-16,19-20,30H,13-14,17-18H2,1H3,(H,31,32,33);1H
InChIKeyZEISXVZSRKYNKM-UHFFFAOYSA-N
MW565.10 g/mol
LogP5.77
Rot. Bonds11

About 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride

6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride (PubChem CID 57394601) has the molecular formula C29H29ClN4O4S and a molecular weight of 565.10 g/mol. Its IUPAC name is 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
PubChem CID57394601
Molecular FormulaC29H29ClN4O4S
Molecular Weight565.10 g/mol
Exact Mass564.16
IUPAC Name6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
SMILESCS(=O)(=O)CCNCc1coc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)c1.Cl
InChIInChI=1S/C29H28N4O4S.ClH/c1-38(34,35)14-13-30-17-22-15-28(37-19-22)23-7-12-27-26(16-23)29(32-20-31-27)33-24-8-10-25(11-9-24)36-18-21-5-3-2-4-6-21;/h2-12,15-16,19-20,30H,13-14,17-18H2,1H3,(H,31,32,33);1H
InChIKeyZEISXVZSRKYNKM-UHFFFAOYSA-N
XLogP5.77
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 55.77
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-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
The IUPAC name of 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride (CID 57394601) is 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
The canonical SMILES for 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride is CS(=O)(=O)CCNCc1coc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)c1.Cl.
What is the InChIKey of 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
The InChIKey is ZEISXVZSRKYNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S.ClH/c1-38(34,35)14-13-30-17-22-15-28(37-19-22)23-7-12-27-26(16-23)29(32-20-31-27)33-24-8-10-25(11-9-24)36-18-21-5-3-2-4-6-21;/h2-12,15-16,19-20,30H,13-14,17-18H2,1H3,(H,31,32,33);1H.
What are the key properties of 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride?
6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride has a molecular weight of 565.10 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 57394601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).