N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C27H34FN5O3S — CID 59993361

IUPACN-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(NC4CCCCC4)c4cc(F)ccc4n3)CC2)cc1
InChIInChI=1S/C27H34FN5O3S/c1-19(32-14-16-33(17-15-32)37(34,35)23-11-9-22(36-2)10-12-23)26-30-25-13-8-20(28)18-24(25)27(31-26)29-21-6-4-3-5-7-21/h8-13,18-19,21H,3-7,14-17H2,1-2H3,(H,29,30,31)
InChIKeyZKCVBQNQVHJBFT-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.59
Rot. Bonds7

About N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 59993361) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID59993361
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC NameN-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(NC4CCCCC4)c4cc(F)ccc4n3)CC2)cc1
InChIInChI=1S/C27H34FN5O3S/c1-19(32-14-16-33(17-15-32)37(34,35)23-11-9-22(36-2)10-12-23)26-30-25-13-8-20(28)18-24(25)27(31-26)29-21-6-4-3-5-7-21/h8-13,18-19,21H,3-7,14-17H2,1-2H3,(H,29,30,31)
InChIKeyZKCVBQNQVHJBFT-UHFFFAOYSA-N
XLogP4.59
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 59993361) is N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(NC4CCCCC4)c4cc(F)ccc4n3)CC2)cc1.
What is the InChIKey of N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is ZKCVBQNQVHJBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-19(32-14-16-33(17-15-32)37(34,35)23-11-9-22(36-2)10-12-23)26-30-25-13-8-20(28)18-24(25)27(31-26)29-21-6-4-3-5-7-21/h8-13,18-19,21H,3-7,14-17H2,1-2H3,(H,29,30,31).
What are the key properties of N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 527.67 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-fluoro-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 59993361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).