5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine

C31H27F2N5O3S — CID 66631853

IUPAC5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H27F2N5O3S/c1-19-30(25-5-3-4-10-34-25)37-27-16-21(32)15-24(33)29(27)31(19)36-26-17-28(38-11-13-41-14-12-38)35-18-23(26)20-6-8-22(9-7-20)42(2,39)40/h3-10,15-18H,11-14H2,1-2H3,(H,35,36,37)
InChIKeyPUEPKPPFKPWYSD-UHFFFAOYSA-N
MW587.65 g/mol
LogP5.93
Rot. Bonds6

About 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine

5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine (PubChem CID 66631853) has the molecular formula C31H27F2N5O3S and a molecular weight of 587.65 g/mol. Its IUPAC name is 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
PubChem CID66631853
Molecular FormulaC31H27F2N5O3S
Molecular Weight587.65 g/mol
Exact Mass587.18
IUPAC Name5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H27F2N5O3S/c1-19-30(25-5-3-4-10-34-25)37-27-16-21(32)15-24(33)29(27)31(19)36-26-17-28(38-11-13-41-14-12-38)35-18-23(26)20-6-8-22(9-7-20)42(2,39)40/h3-10,15-18H,11-14H2,1-2H3,(H,35,36,37)
InChIKeyPUEPKPPFKPWYSD-UHFFFAOYSA-N
XLogP5.93
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine (CID 66631853) is 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is PUEPKPPFKPWYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O3S/c1-19-30(25-5-3-4-10-34-25)37-27-16-21(32)15-24(33)29(27)31(19)36-26-17-28(38-11-13-41-14-12-38)35-18-23(26)20-6-8-22(9-7-20)42(2,39)40/h3-10,15-18H,11-14H2,1-2H3,(H,35,36,37).
What are the key properties of 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine?
5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 587.65 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-3-methyl-N-[5-(4-methylsulfonylphenyl)-2-morpholin-4-yl-4-pyridinyl]-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 66631853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).