6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine

C28H26Cl2F3N5O2S — CID 118916231

IUPAC6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine
SMILESCNc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C28H26Cl2F3N5O2S/c1-34-27-36-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(37-27)35-22-12-14-38(15-13-22)41(39,40)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H2,34,35,36,37)
InChIKeyQHMLKVRBYNCRRP-UHFFFAOYSA-N
MW624.52 g/mol
LogP6.88
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine

6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine (PubChem CID 118916231) has the molecular formula C28H26Cl2F3N5O2S and a molecular weight of 624.52 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine
PubChem CID118916231
Molecular FormulaC28H26Cl2F3N5O2S
Molecular Weight624.52 g/mol
Exact Mass623.11
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine
SMILESCNc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C28H26Cl2F3N5O2S/c1-34-27-36-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(37-27)35-22-12-14-38(15-13-22)41(39,40)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H2,34,35,36,37)
InChIKeyQHMLKVRBYNCRRP-UHFFFAOYSA-N
XLogP6.88
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.52
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
N-(2-aminoethyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 25190632
N-(4-aminobutyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12084396
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-amine
CID 12093949
N-(6-aminohexyl)-6-tert-butyl-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-amine
CID 21100434
3-[6-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)hexyl]guanidine
CID 22667942
4-Aminoquinazoline derivative, 9d
CID 22667990
N-(6-aminohexyl)-2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-amine
CID 25190631
(1S,2S)-1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,2-diamine
CID 25190633
(1S,2R)-1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,2-diamine
CID 25190634
4-Aminoquinazoline derivative, (rac)-9c
CID 25190635

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine (CID 118916231) is 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine is CNc1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
The InChIKey is QHMLKVRBYNCRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F3N5O2S/c1-34-27-36-24-11-6-19(25(17-2-7-20(29)8-3-17)18-4-9-21(30)10-5-18)16-23(24)26(37-27)35-22-12-14-38(15-13-22)41(39,40)28(31,32)33/h2-11,16,22,25H,12-15H2,1H3,(H2,34,35,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine?
6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine has a molecular weight of 624.52 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-N-methyl-4-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 118916231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).