4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C40H44F2N6O5S3 — CID 58575800

IUPAC4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(N3CCCC3)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C40H44F2N6O5S3/c1-26-22-33(35(53-2)24-34(26)47-19-13-27(14-20-47)15-21-55(3,49)50)45-39-43-16-12-32(44-39)37-36(46-40(54-37)48-17-4-5-18-48)29-9-6-8-28(23-29)25-56(51,52)38-30(41)10-7-11-31(38)42/h6-12,16,22-24,27H,4-5,13-15,17-21,25H2,1-3H3,(H,43,44,45)
InChIKeyICVRBJYTSLCDGB-UHFFFAOYSA-N
MW823.03 g/mol
LogP7.83
Rot. Bonds13

About 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine

4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 58575800) has the molecular formula C40H44F2N6O5S3 and a molecular weight of 823.03 g/mol. Its IUPAC name is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID58575800
Molecular FormulaC40H44F2N6O5S3
Molecular Weight823.03 g/mol
Exact Mass822.25
IUPAC Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(N3CCCC3)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)n1
InChIInChI=1S/C40H44F2N6O5S3/c1-26-22-33(35(53-2)24-34(26)47-19-13-27(14-20-47)15-21-55(3,49)50)45-39-43-16-12-32(44-39)37-36(46-40(54-37)48-17-4-5-18-48)29-9-6-8-28(23-29)25-56(51,52)38-30(41)10-7-11-31(38)42/h6-12,16,22-24,27H,4-5,13-15,17-21,25H2,1-3H3,(H,43,44,45)
InChIKeyICVRBJYTSLCDGB-UHFFFAOYSA-N
XLogP7.83
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.03
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

2,6-difluoro-N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 70853794
4-[4-[6-[(2,6-difluorophenyl)sulfanylamino]-2-pyridinyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 91238812
N-[3-[5-[2-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-methylimidazole-4-sulfonamide
CID 58575868
N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377202
4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[4-fluoro-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 58575942
N-[3-[5-[2-[4-methoxy-3-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-1-phenylmethanesulfonamide
CID 70644201
N-(2,3-difluorophenyl)-3-[3-[2-[2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperidin-1-yl]piperidin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 68723000
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452843
2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 91030215
N-cyclopentyl-4-[2-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91463737
2,6-difluoro-N-[2-fluoro-5-[2-(4-methylpiperazin-1-yl)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575785
2,6-difluoro-N-[2-fluoro-5-[2-morpholin-4-yl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575912

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 58575800) is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(N2CCC(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2sc(N3CCCC3)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)n1.
What is the InChIKey of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is ICVRBJYTSLCDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N6O5S3/c1-26-22-33(35(53-2)24-34(26)47-19-13-27(14-20-47)15-21-55(3,49)50)45-39-43-16-12-32(44-39)37-36(46-40(54-37)48-17-4-5-18-48)29-9-6-8-28(23-29)25-56(51,52)38-30(41)10-7-11-31(38)42/h6-12,16,22-24,27H,4-5,13-15,17-21,25H2,1-3H3,(H,43,44,45).
What are the key properties of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine?
4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 823.03 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]-N-[2-methoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58575800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).