1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone

C22H28FN5O4S — CID 148925227

IUPAC1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESC=C(C)S(=O)(=O)Cc1cc(F)ccc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C
InChIInChI=1S/C22H28FN5O4S/c1-14(2)33(31,32)13-16-9-17(23)6-7-19(16)26-21-15(3)10-24-22(27-21)25-18-5-4-8-28(11-18)20(30)12-29/h6-7,9-10,18,29H,1,4-5,8,11-13H2,2-3H3,(H2,24,25,26,27)/t18-/m0/s1
InChIKeyPKVWYTAFUJCEDG-SFHVURJKSA-N
MW477.56 g/mol
LogP2.51
Rot. Bonds8

About 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone

1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 148925227) has the molecular formula C22H28FN5O4S and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
PubChem CID148925227
Molecular FormulaC22H28FN5O4S
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
SMILESC=C(C)S(=O)(=O)Cc1cc(F)ccc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C
InChIInChI=1S/C22H28FN5O4S/c1-14(2)33(31,32)13-16-9-17(23)6-7-19(16)26-21-15(3)10-24-22(27-21)25-18-5-4-8-28(11-18)20(30)12-29/h6-7,9-10,18,29H,1,4-5,8,11-13H2,2-3H3,(H2,24,25,26,27)/t18-/m0/s1
InChIKeyPKVWYTAFUJCEDG-SFHVURJKSA-N
XLogP2.51
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]-4-methylphenyl]but-3-en-2-one;1-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]pent-3-yn-2-one;4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[5-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one;4-[[5-methyl-4-[2-(prop-1-en-2-ylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]cyclohexan-1-one
CID 160551938
2-chloro-N-[2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 90339028
2-hydroxy-1-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 141418153
N-[5-methyl-2-[[2-[[(3S)-1-propanoylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 78319997
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 129132605
N-[(2R)-2-[[2-[[(3S)-1-(2-hydroxyacetyl)piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]but-2-ynamide
CID 129132460
N-[2-[[2-[[(3S)-1-acetylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-fluoroacetamide
CID 144683376
N-[2-[[2-[(1-acetylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 90331251
2-(2,5-difluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490122
N-[4-[(3R)-3-[(6-fluoroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
CID 150887829
1-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[[2-[(2-methoxy-5-methylpyrimidin-4-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147826130
3-[[4-[4-cyclobutyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 123647137

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone (CID 148925227) is 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone is C=C(C)S(=O)(=O)Cc1cc(F)ccc1Nc1nc(N[C@H]2CCCN(C(=O)CO)C2)ncc1C.
What is the InChIKey of 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is PKVWYTAFUJCEDG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN5O4S/c1-14(2)33(31,32)13-16-9-17(23)6-7-19(16)26-21-15(3)10-24-22(27-21)25-18-5-4-8-28(11-18)20(30)12-29/h6-7,9-10,18,29H,1,4-5,8,11-13H2,2-3H3,(H2,24,25,26,27)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?
1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 477.56 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[4-fluoro-2-(prop-1-en-2-ylsulfonylmethyl)anilino]-5-methylpyrimidin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 148925227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).