6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine

C27H26Cl2N4O2S — CID 118916210

IUPAC6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C27H26Cl2N4O2S/c1-36(34,35)33-14-12-23(13-15-33)32-27-24-16-20(6-11-25(24)30-17-31-27)26(18-2-7-21(28)8-3-18)19-4-9-22(29)10-5-19/h2-11,16-17,23,26H,12-15H2,1H3,(H,30,31,32)
InChIKeyWKANHJHDIVVWMB-UHFFFAOYSA-N
MW541.50 g/mol
LogP5.95
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 118916210) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine
PubChem CID118916210
Molecular FormulaC27H26Cl2N4O2S
Molecular Weight541.50 g/mol
Exact Mass540.12
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C27H26Cl2N4O2S/c1-36(34,35)33-14-12-23(13-15-33)32-27-24-16-20(6-11-25(24)30-17-31-27)26(18-2-7-21(28)8-3-18)19-4-9-22(29)10-5-19/h2-11,16-17,23,26H,12-15H2,1H3,(H,30,31,32)
InChIKeyWKANHJHDIVVWMB-UHFFFAOYSA-N
XLogP5.95
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine (CID 118916210) is 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine is CS(=O)(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is WKANHJHDIVVWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c1-36(34,35)33-14-12-23(13-15-33)32-27-24-16-20(6-11-25(24)30-17-31-27)26(18-2-7-21(28)8-3-18)19-4-9-22(29)10-5-19/h2-11,16-17,23,26H,12-15H2,1H3,(H,30,31,32).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 541.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 118916210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).