3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine

C31H29F2N5O3S — CID 90893609

IUPAC3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine
SMILESCCN(C)c1cnc(-c2ccc(OC)nc2)c(Nc2c(C)c(-c3ccccc3S(C)(=O)=O)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C31H29F2N5O3S/c1-6-38(3)21-15-25(31(35-17-21)19-11-12-27(41-4)34-16-19)37-30-18(2)29(22-9-7-8-10-26(22)42(5,39)40)36-24-14-20(32)13-23(33)28(24)30/h7-17H,6H2,1-5H3,(H,36,37)
InChIKeyCKSOFBMLUPEHIP-UHFFFAOYSA-N
MW589.67 g/mol
LogP6.56
Rot. Bonds8

About 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine

3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine (PubChem CID 90893609) has the molecular formula C31H29F2N5O3S and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine.

Molecular Properties

Compound Name3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine
PubChem CID90893609
Molecular FormulaC31H29F2N5O3S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine
SMILESCCN(C)c1cnc(-c2ccc(OC)nc2)c(Nc2c(C)c(-c3ccccc3S(C)(=O)=O)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C31H29F2N5O3S/c1-6-38(3)21-15-25(31(35-17-21)19-11-12-27(41-4)34-16-19)37-30-18(2)29(22-9-7-8-10-26(22)42(5,39)40)36-24-14-20(32)13-23(33)28(24)30/h7-17H,6H2,1-5H3,(H,36,37)
InChIKeyCKSOFBMLUPEHIP-UHFFFAOYSA-N
XLogP6.56
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine?
The IUPAC name of 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine (CID 90893609) is 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine.
What is the SMILES notation for 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine?
The canonical SMILES for 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine is CCN(C)c1cnc(-c2ccc(OC)nc2)c(Nc2c(C)c(-c3ccccc3S(C)(=O)=O)nc3cc(F)cc(F)c23)c1.
What is the InChIKey of 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine?
The InChIKey is CKSOFBMLUPEHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O3S/c1-6-38(3)21-15-25(31(35-17-21)19-11-12-27(41-4)34-16-19)37-30-18(2)29(22-9-7-8-10-26(22)42(5,39)40)36-24-14-20(32)13-23(33)28(24)30/h7-17H,6H2,1-5H3,(H,36,37).
What are the key properties of 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine?
3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine has a molecular weight of 589.67 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5,7-difluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-5-N-ethyl-2-(6-methoxy-3-pyridinyl)-5-N-methylpyridine-3,5-diamine is sourced from PubChem (CID 90893609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).