N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine

C31H32F2N4O2S — CID 50906139

IUPACN-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine
SMILESCSc1ccccc1-c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ccc2N2CCOCC2)c1C
InChIInChI=1S/C31H32F2N4O2S/c1-20-30(23-5-3-4-6-28(23)40-2)35-26-18-21(32)17-24(33)29(26)31(20)34-25-19-22(36-9-13-38-14-10-36)7-8-27(25)37-11-15-39-16-12-37/h3-8,17-19H,9-16H2,1-2H3,(H,34,35)
InChIKeyHGGUAQGFVGSBLC-UHFFFAOYSA-N
MW562.69 g/mol
LogP6.63
Rot. Bonds6

About N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine

N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine (PubChem CID 50906139) has the molecular formula C31H32F2N4O2S and a molecular weight of 562.69 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine
PubChem CID50906139
Molecular FormulaC31H32F2N4O2S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC NameN-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine
SMILESCSc1ccccc1-c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ccc2N2CCOCC2)c1C
InChIInChI=1S/C31H32F2N4O2S/c1-20-30(23-5-3-4-6-28(23)40-2)35-26-18-21(32)17-24(33)29(26)31(20)34-25-19-22(36-9-13-38-14-10-36)7-8-27(25)37-11-15-39-16-12-37/h3-8,17-19H,9-16H2,1-2H3,(H,34,35)
InChIKeyHGGUAQGFVGSBLC-UHFFFAOYSA-N
XLogP6.63
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(2,5-dimorpholin-4-ylphenyl)-7-fluoro-2-(2-fluorophenyl)-3-methylquinolin-4-amine
CID 59631208
N-(2,5-dimorpholin-4-ylphenyl)-2-(2-fluorophenyl)-3-methylquinolin-4-amine
CID 50905050
N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(6-methoxy-2-pyridinyl)-3-methylquinolin-4-amine
CID 50906572
4-chloro-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(4-methyl-2-pyridinyl)quinolin-4-amine
CID 157054036
2-[[2-(2-fluorophenyl)-3-methylquinolin-4-yl]amino]-4-morpholin-4-ylbenzonitrile
CID 50906135
4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;5,7-difluoro-N-[2-(6-methoxy-3-pyridinyl)-5-morpholin-4-ylphenyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;2-(6-methoxy-3-pyridinyl)-5-morpholin-4-ylaniline
CID 162120593
N-[2-[3-(difluoromethoxy)phenyl]-5-morpholin-4-yl-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 59631562
4-chloro-2-(5-chloro-3-pyridinyl)-5,7-difluoro-3-methylquinoline;2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
CID 159171837
N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-(2-pyrrolidin-1-yl-4-pyridinyl)quinolin-4-amine
CID 59631303
2-(4-tert-butylphenyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine;4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-pyridinyl)quinoline
CID 67507900
5,7-difluoro-3-methyl-N-(2-morpholin-4-yl-5-pyrimidin-5-yl-4-pyridinyl)-2-pyridin-2-ylquinolin-4-amine
CID 66632301
5,7-difluoro-3-methyl-N-(2-morpholin-4-ylpyrimidin-4-yl)-2-pyridin-2-ylquinolin-4-amine
CID 56591659

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine?
The IUPAC name of N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine (CID 50906139) is N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine.
What is the SMILES notation for N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine?
The canonical SMILES for N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine is CSc1ccccc1-c1nc2cc(F)cc(F)c2c(Nc2cc(N3CCOCC3)ccc2N2CCOCC2)c1C.
What is the InChIKey of N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine?
The InChIKey is HGGUAQGFVGSBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2S/c1-20-30(23-5-3-4-6-28(23)40-2)35-26-18-21(32)17-24(33)29(26)31(20)34-25-19-22(36-9-13-38-14-10-36)7-8-27(25)37-11-15-39-16-12-37/h3-8,17-19H,9-16H2,1-2H3,(H,34,35).
What are the key properties of N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine?
N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine has a molecular weight of 562.69 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimorpholin-4-ylphenyl)-5,7-difluoro-3-methyl-2-(2-methylsulfanylphenyl)quinolin-4-amine is sourced from PubChem (CID 50906139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).