N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine

C22H18ClFN4S — CID 142590390

IUPACN-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine
SMILESCCc1cc(-c2ccc(NSc3ccccc3Cl)nc2C)cc2cnc(F)nc12
InChIInChI=1S/C22H18ClFN4S/c1-3-14-10-15(11-16-12-25-22(24)27-21(14)16)17-8-9-20(26-13(17)2)28-29-19-7-5-4-6-18(19)23/h4-12H,3H2,1-2H3,(H,26,28)
InChIKeyROLOQPHHIQQSJX-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.47
Rot. Bonds5

About N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine

N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine (PubChem CID 142590390) has the molecular formula C22H18ClFN4S and a molecular weight of 424.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine
PubChem CID142590390
Molecular FormulaC22H18ClFN4S
Molecular Weight424.93 g/mol
Exact Mass424.09
IUPAC NameN-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine
SMILESCCc1cc(-c2ccc(NSc3ccccc3Cl)nc2C)cc2cnc(F)nc12
InChIInChI=1S/C22H18ClFN4S/c1-3-14-10-15(11-16-12-25-22(24)27-21(14)16)17-8-9-20(26-13(17)2)28-29-19-7-5-4-6-18(19)23/h4-12H,3H2,1-2H3,(H,26,28)
InChIKeyROLOQPHHIQQSJX-UHFFFAOYSA-N
XLogP6.47
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine?
The IUPAC name of N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine (CID 142590390) is N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine.
What is the SMILES notation for N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine?
The canonical SMILES for N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine is CCc1cc(-c2ccc(NSc3ccccc3Cl)nc2C)cc2cnc(F)nc12.
What is the InChIKey of N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine?
The InChIKey is ROLOQPHHIQQSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4S/c1-3-14-10-15(11-16-12-25-22(24)27-21(14)16)17-8-9-20(26-13(17)2)28-29-19-7-5-4-6-18(19)23/h4-12H,3H2,1-2H3,(H,26,28).
What are the key properties of N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine?
N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine has a molecular weight of 424.93 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine is sourced from PubChem (CID 142590390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).