(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C21H26F2N6O3S — CID 155903593

IUPAC(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCc1nc2cc(F)c(-c3nc(N[C@H]4CCN(S(C)(=O)=O)C[C@@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C21H26F2N6O3S/c1-11(2)29-12(3)25-17-8-14(22)13(7-18(17)29)20-15(23)9-24-21(27-20)26-16-5-6-28(10-19(16)30)33(4,31)32/h7-9,11,16,19,30H,5-6,10H2,1-4H3,(H,24,26,27)/t16-,19-/m0/s1
InChIKeyCGMYFNOVLBOMQH-LPHOPBHVSA-N
MW480.54 g/mol
LogP2.47
Rot. Bonds5

About (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 155903593) has the molecular formula C21H26F2N6O3S and a molecular weight of 480.54 g/mol. Its IUPAC name is (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID155903593
Molecular FormulaC21H26F2N6O3S
Molecular Weight480.54 g/mol
Exact Mass480.18
IUPAC Name(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCc1nc2cc(F)c(-c3nc(N[C@H]4CCN(S(C)(=O)=O)C[C@@H]4O)ncc3F)cc2n1C(C)C
InChIInChI=1S/C21H26F2N6O3S/c1-11(2)29-12(3)25-17-8-14(22)13(7-18(17)29)20-15(23)9-24-21(27-20)26-16-5-6-28(10-19(16)30)33(4,31)32/h7-9,11,16,19,30H,5-6,10H2,1-4H3,(H,24,26,27)/t16-,19-/m0/s1
InChIKeyCGMYFNOVLBOMQH-LPHOPBHVSA-N
XLogP2.47
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 155903593) is (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is Cc1nc2cc(F)c(-c3nc(N[C@H]4CCN(S(C)(=O)=O)C[C@@H]4O)ncc3F)cc2n1C(C)C.
What is the InChIKey of (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is CGMYFNOVLBOMQH-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H26F2N6O3S/c1-11(2)29-12(3)25-17-8-14(22)13(7-18(17)29)20-15(23)9-24-21(27-20)26-16-5-6-28(10-19(16)30)33(4,31)32/h7-9,11,16,19,30H,5-6,10H2,1-4H3,(H,24,26,27)/t16-,19-/m0/s1.
What are the key properties of (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 480.54 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[5-fluoro-4-(6-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 155903593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).