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1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone

C22H26ClFN6O4S — CID 146219870

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
SMILESCC(=O)c1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C22H26ClFN6O4S/c1-11(2)30-17-8-13(7-15(24)20(17)27-21(30)12(3)31)19-14(23)9-25-22(28-19)26-16-5-6-29(10-18(16)32)35(4,33)34/h7-9,11,16,18,32H,5-6,10H2,1-4H3,(H,25,26,28)/t16-,18-/m1/s1
InChIKeyIQHJQQIVUNNQTR-SJLPKXTDSA-N
MW525.01 g/mol
LogP2.88
Rot. Bonds6

About 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone

1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone (PubChem CID 146219870) has the molecular formula C22H26ClFN6O4S and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
PubChem CID146219870
Molecular FormulaC22H26ClFN6O4S
Molecular Weight525.01 g/mol
Exact Mass524.14
IUPAC Name1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
SMILESCC(=O)c1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C22H26ClFN6O4S/c1-11(2)30-17-8-13(7-15(24)20(17)27-21(30)12(3)31)19-14(23)9-25-22(28-19)26-16-5-6-29(10-18(16)32)35(4,33)34/h7-9,11,16,18,32H,5-6,10H2,1-4H3,(H,25,26,28)/t16-,18-/m1/s1
InChIKeyIQHJQQIVUNNQTR-SJLPKXTDSA-N
XLogP2.88
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone?
The IUPAC name of 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone (CID 146219870) is 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone.
What is the SMILES notation for 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone?
The canonical SMILES for 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone is CC(=O)c1nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C.
What is the InChIKey of 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone?
The InChIKey is IQHJQQIVUNNQTR-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H26ClFN6O4S/c1-11(2)30-17-8-13(7-15(24)20(17)27-21(30)12(3)31)19-14(23)9-25-22(28-19)26-16-5-6-29(10-18(16)32)35(4,33)34/h7-9,11,16,18,32H,5-6,10H2,1-4H3,(H,25,26,28)/t16-,18-/m1/s1.
What are the key properties of 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone?
1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone has a molecular weight of 525.01 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone is sourced from PubChem (CID 146219870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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