4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine

C28H27ClFN5S — CID 142488921

IUPAC4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine
SMILESNC12CCC(Nc3ncc4cc(-c5ccc(NSc6ccccc6Cl)c(F)c5)ccc4n3)(CC1)CC2
InChIInChI=1S/C28H27ClFN5S/c29-21-3-1-2-4-25(21)36-35-24-8-6-19(16-22(24)30)18-5-7-23-20(15-18)17-32-26(33-23)34-28-12-9-27(31,10-13-28)11-14-28/h1-8,15-17,35H,9-14,31H2,(H,32,33,34)
InChIKeyOELWCQYERDQRSM-UHFFFAOYSA-N
MW520.08 g/mol
LogP7.42
Rot. Bonds6

About 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine

4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine (PubChem CID 142488921) has the molecular formula C28H27ClFN5S and a molecular weight of 520.08 g/mol. Its IUPAC name is 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine
PubChem CID142488921
Molecular FormulaC28H27ClFN5S
Molecular Weight520.08 g/mol
Exact Mass519.17
IUPAC Name4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine
SMILESNC12CCC(Nc3ncc4cc(-c5ccc(NSc6ccccc6Cl)c(F)c5)ccc4n3)(CC1)CC2
InChIInChI=1S/C28H27ClFN5S/c29-21-3-1-2-4-25(21)36-35-24-8-6-19(16-22(24)30)18-5-7-23-20(15-18)17-32-26(33-23)34-28-12-9-27(31,10-13-28)11-14-28/h1-8,15-17,35H,9-14,31H2,(H,32,33,34)
InChIKeyOELWCQYERDQRSM-UHFFFAOYSA-N
XLogP7.42
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine?
The IUPAC name of 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine (CID 142488921) is 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine.
What is the SMILES notation for 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine?
The canonical SMILES for 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine is NC12CCC(Nc3ncc4cc(-c5ccc(NSc6ccccc6Cl)c(F)c5)ccc4n3)(CC1)CC2.
What is the InChIKey of 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine?
The InChIKey is OELWCQYERDQRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5S/c29-21-3-1-2-4-25(21)36-35-24-8-6-19(16-22(24)30)18-5-7-23-20(15-18)17-32-26(33-23)34-28-12-9-27(31,10-13-28)11-14-28/h1-8,15-17,35H,9-14,31H2,(H,32,33,34).
What are the key properties of 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine?
4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine has a molecular weight of 520.08 g/mol, XLogP of 7.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine is sourced from PubChem (CID 142488921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).