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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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).