(3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C22H29FN6O4S — CID 146219853

IUPAC(3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCOc1cnc(N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2O)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1
InChIInChI=1S/C22H29FN6O4S/c1-12(2)29-13(3)25-21-15(23)8-14(9-17(21)29)20-19(33-4)10-24-22(27-20)26-16-6-7-28(11-18(16)30)34(5,31)32/h8-10,12,16,18,30H,6-7,11H2,1-5H3,(H,24,26,27)/t16-,18-/m1/s1
InChIKeyBPWNKOBNYHBQJR-SJLPKXTDSA-N
MW492.58 g/mol
LogP2.34
Rot. Bonds6

About (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 146219853) has the molecular formula C22H29FN6O4S and a molecular weight of 492.58 g/mol. Its IUPAC name is (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID146219853
Molecular FormulaC22H29FN6O4S
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name(3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCOc1cnc(N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2O)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1
InChIInChI=1S/C22H29FN6O4S/c1-12(2)29-13(3)25-21-15(23)8-14(9-17(21)29)20-19(33-4)10-24-22(27-20)26-16-6-7-28(11-18(16)30)34(5,31)32/h8-10,12,16,18,30H,6-7,11H2,1-5H3,(H,24,26,27)/t16-,18-/m1/s1
InChIKeyBPWNKOBNYHBQJR-SJLPKXTDSA-N
XLogP2.34
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 146219853) is (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is COc1cnc(N[C@@H]2CCN(S(C)(=O)=O)C[C@H]2O)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1.
What is the InChIKey of (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is BPWNKOBNYHBQJR-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H29FN6O4S/c1-12(2)29-13(3)25-21-15(23)8-14(9-17(21)29)20-19(33-4)10-24-22(27-20)26-16-6-7-28(11-18(16)30)34(5,31)32/h8-10,12,16,18,30H,6-7,11H2,1-5H3,(H,24,26,27)/t16-,18-/m1/s1.
What are the key properties of (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 492.58 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methoxypyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 146219853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).