6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine

C31H27Cl2N5O2S — CID 118916155

IUPAC6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine
SMILESO=S(=O)(c1ccccn1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C31H27Cl2N5O2S/c32-24-9-4-21(5-10-24)30(22-6-11-25(33)12-7-22)23-8-13-28-27(19-23)31(36-20-35-28)37-26-14-17-38(18-15-26)41(39,40)29-3-1-2-16-34-29/h1-13,16,19-20,26,30H,14-15,17-18H2,(H,35,36,37)
InChIKeyVVPMUWLKDZXUHA-UHFFFAOYSA-N
MW604.56 g/mol
LogP6.78
Rot. Bonds7

About 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 118916155) has the molecular formula C31H27Cl2N5O2S and a molecular weight of 604.56 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine
PubChem CID118916155
Molecular FormulaC31H27Cl2N5O2S
Molecular Weight604.56 g/mol
Exact Mass603.13
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine
SMILESO=S(=O)(c1ccccn1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C31H27Cl2N5O2S/c32-24-9-4-21(5-10-24)30(22-6-11-25(33)12-7-22)23-8-13-28-27(19-23)31(36-20-35-28)37-26-14-17-38(18-15-26)41(39,40)29-3-1-2-16-34-29/h1-13,16,19-20,26,30H,14-15,17-18H2,(H,35,36,37)
InChIKeyVVPMUWLKDZXUHA-UHFFFAOYSA-N
XLogP6.78
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.56
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine (CID 118916155) is 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine is O=S(=O)(c1ccccn1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is VVPMUWLKDZXUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N5O2S/c32-24-9-4-21(5-10-24)30(22-6-11-25(33)12-7-22)23-8-13-28-27(19-23)31(36-20-35-28)37-26-14-17-38(18-15-26)41(39,40)29-3-1-2-16-34-29/h1-13,16,19-20,26,30H,14-15,17-18H2,(H,35,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 604.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 118916155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).