6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine

C31H28F2N6O2S — CID 123594542

IUPAC6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine
SMILESCOc1ncc(-c2ccc3nc(N)c(-c4cnc(N5CCCCC5)nc4)cc3c2)cc1CS(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H28F2N6O2S/c1-41-30-22(18-42(40)28-8-6-24(32)14-26(28)33)12-21(15-35-30)19-5-7-27-20(11-19)13-25(29(34)38-27)23-16-36-31(37-17-23)39-9-3-2-4-10-39/h5-8,11-17H,2-4,9-10,18H2,1H3,(H2,34,38)
InChIKeyDHYOXUJQCJGPQJ-UHFFFAOYSA-N
MW586.67 g/mol
LogP5.92
Rot. Bonds7

About 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine

6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine (PubChem CID 123594542) has the molecular formula C31H28F2N6O2S and a molecular weight of 586.67 g/mol. Its IUPAC name is 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine.

Molecular Properties

Compound Name6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine
PubChem CID123594542
Molecular FormulaC31H28F2N6O2S
Molecular Weight586.67 g/mol
Exact Mass586.20
IUPAC Name6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine
SMILESCOc1ncc(-c2ccc3nc(N)c(-c4cnc(N5CCCCC5)nc4)cc3c2)cc1CS(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H28F2N6O2S/c1-41-30-22(18-42(40)28-8-6-24(32)14-26(28)33)12-21(15-35-30)19-5-7-27-20(11-19)13-25(29(34)38-27)23-16-36-31(37-17-23)39-9-3-2-4-10-39/h5-8,11-17H,2-4,9-10,18H2,1H3,(H2,34,38)
InChIKeyDHYOXUJQCJGPQJ-UHFFFAOYSA-N
XLogP5.92
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178110
N-[5-(2-amino-4-pyridin-4-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 122178113
2,4-difluoro-N-[2-methoxy-5-[4-(4-morpholinyl)-6-quinazolinyl]-3-pyridinyl]Benzenesulfonamide
CID 57545876
N-[5-(2-Amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 76321298
2,4-difluoro-N-[2-methoxy-5-[4-(2-morpholin-4-ylethylamino)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 145967651
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(propan-2-ylsulfonylmethyl)phenyl]quinazolin-2-amine
CID 163290753
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
CID 163290778
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[6-(methylsulfonylmethyl)-3-pyridinyl]quinazolin-2-amine
CID 163290867
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine
CID 164514611
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1R)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine
CID 164514613
2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
CID 164514690
N-[5-(2-amino-4-pyridin-4-ylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 76314028

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine?
The IUPAC name of 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine (CID 123594542) is 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine.
What is the SMILES notation for 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine?
The canonical SMILES for 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine is COc1ncc(-c2ccc3nc(N)c(-c4cnc(N5CCCCC5)nc4)cc3c2)cc1CS(=O)c1ccc(F)cc1F.
What is the InChIKey of 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine?
The InChIKey is DHYOXUJQCJGPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O2S/c1-41-30-22(18-42(40)28-8-6-24(32)14-26(28)33)12-21(15-35-30)19-5-7-27-20(11-19)13-25(29(34)38-27)23-16-36-31(37-17-23)39-9-3-2-4-10-39/h5-8,11-17H,2-4,9-10,18H2,1H3,(H2,34,38).
What are the key properties of 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine?
6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine has a molecular weight of 586.67 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2,4-difluorophenyl)sulfinylmethyl]-6-methoxy-3-pyridinyl]-3-(2-piperidin-1-ylpyrimidin-5-yl)quinolin-2-amine is sourced from PubChem (CID 123594542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).