6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine

C32H37ClFN5S — CID 142590442

IUPAC6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine
SMILESC1CCNC1.CCc1cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C28H28ClFN4S.C4H9N/c1-2-18-14-20(15-21-17-31-28(33-27(18)21)32-22-8-4-3-5-9-22)19-12-13-25(24(30)16-19)34-35-26-11-7-6-10-23(26)29;1-2-4-5-3-1/h6-7,10-17,22,34H,2-5,8-9H2,1H3,(H,31,32,33);5H,1-4H2
InChIKeyXWCKYRHQDIAIPL-UHFFFAOYSA-N
MW578.20 g/mol
LogP8.89
Rot. Bonds7

About 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine

6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine (PubChem CID 142590442) has the molecular formula C32H37ClFN5S and a molecular weight of 578.20 g/mol. Its IUPAC name is 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine.

Molecular Properties

Compound Name6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine
PubChem CID142590442
Molecular FormulaC32H37ClFN5S
Molecular Weight578.20 g/mol
Exact Mass577.24
IUPAC Name6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine
SMILESC1CCNC1.CCc1cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc2cnc(NC3CCCCC3)nc12
InChIInChI=1S/C28H28ClFN4S.C4H9N/c1-2-18-14-20(15-21-17-31-28(33-27(18)21)32-22-8-4-3-5-9-22)19-12-13-25(24(30)16-19)34-35-26-11-7-6-10-23(26)29;1-2-4-5-3-1/h6-7,10-17,22,34H,2-5,8-9H2,1H3,(H,31,32,33);5H,1-4H2
InChIKeyXWCKYRHQDIAIPL-UHFFFAOYSA-N
XLogP8.89
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.20
LogP ≤ 58.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine with MolForge

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Related Compounds

6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
CID 142488948
6-[6-[(2-chlorophenyl)sulfanylamino]-5-fluoro-2-methoxy-3-pyridinyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;N-methylmethanamine
CID 142590509
6-[6-[(2-chlorophenyl)sulfanylamino]-5-methoxypyridazin-3-yl]-N-cyclohexyl-8-ethylquinazolin-2-amine
CID 142488883
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
6-[6-[(2-chlorophenyl)sulfanylamino]-2-methoxy-3-pyridinyl]-N-cyclohexyl-7-ethylquinazolin-2-amine
CID 142488978
2-chloro-N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]benzenesulfonamide
CID 156822816
N-cyclohexyl-8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfanylamino)phenyl]pyrido[3,2-d]pyrimidin-2-amine;N-methylmethanamine
CID 154687047
4-[3-[(Z)-aminomethyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-N-(2-chlorophenyl)sulfanyl-2-fluoroaniline;cyclopentanamine
CID 142590423
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methylpyrazin-2-yl]benzenesulfonamide
CID 138706903
4-N-[6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]quinazolin-2-yl]bicyclo[2.2.2]octane-1,4-diamine
CID 142488921

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine?
The IUPAC name of 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine (CID 142590442) is 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine.
What is the SMILES notation for 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine?
The canonical SMILES for 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine is C1CCNC1.CCc1cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc2cnc(NC3CCCCC3)nc12.
What is the InChIKey of 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine?
The InChIKey is XWCKYRHQDIAIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4S.C4H9N/c1-2-18-14-20(15-21-17-31-28(33-27(18)21)32-22-8-4-3-5-9-22)19-12-13-25(24(30)16-19)34-35-26-11-7-6-10-23(26)29;1-2-4-5-3-1/h6-7,10-17,22,34H,2-5,8-9H2,1H3,(H,31,32,33);5H,1-4H2.
What are the key properties of 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine?
6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine has a molecular weight of 578.20 g/mol, XLogP of 8.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine is sourced from PubChem (CID 142590442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).