N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine

C31H33F2N5O4S — CID 59631528

IUPACN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine
SMILESCc1ccc(S(C)(=O)=O)c(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)c1
InChIInChI=1S/C31H33F2N5O4S/c1-19-4-5-27(43(3,39)40)23(14-19)29-20(2)30(28-24(33)15-21(32)16-25(28)35-29)36-26-17-22(37-6-10-41-11-7-37)18-34-31(26)38-8-12-42-13-9-38/h4-5,14-18H,6-13H2,1-3H3,(H,35,36)
InChIKeyHGPSCIHMKMTOAK-UHFFFAOYSA-N
MW609.70 g/mol
LogP5.01
Rot. Bonds6

About N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine (PubChem CID 59631528) has the molecular formula C31H33F2N5O4S and a molecular weight of 609.70 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine
PubChem CID59631528
Molecular FormulaC31H33F2N5O4S
Molecular Weight609.70 g/mol
Exact Mass609.22
IUPAC NameN-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine
SMILESCc1ccc(S(C)(=O)=O)c(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)c1
InChIInChI=1S/C31H33F2N5O4S/c1-19-4-5-27(43(3,39)40)23(14-19)29-20(2)30(28-24(33)15-21(32)16-25(28)35-29)36-26-17-22(37-6-10-41-11-7-37)18-34-31(26)38-8-12-42-13-9-38/h4-5,14-18H,6-13H2,1-3H3,(H,35,36)
InChIKeyHGPSCIHMKMTOAK-UHFFFAOYSA-N
XLogP5.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine?
The IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine (CID 59631528) is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine.
What is the SMILES notation for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine?
The canonical SMILES for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine is Cc1ccc(S(C)(=O)=O)c(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)c1.
What is the InChIKey of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine?
The InChIKey is HGPSCIHMKMTOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4S/c1-19-4-5-27(43(3,39)40)23(14-19)29-20(2)30(28-24(33)15-21(32)16-25(28)35-29)36-26-17-22(37-6-10-41-11-7-37)18-34-31(26)38-8-12-42-13-9-38/h4-5,14-18H,6-13H2,1-3H3,(H,35,36).
What are the key properties of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine?
N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine has a molecular weight of 609.70 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinolin-4-amine is sourced from PubChem (CID 59631528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).