(3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C21H27FN6O3S — CID 146219845

IUPAC(3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)(C)n1cnc2ccc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)cc21
InChIInChI=1S/C21H27FN6O3S/c1-21(2,3)28-12-24-15-6-5-13(9-17(15)28)19-14(22)10-23-20(26-19)25-16-7-8-27(11-18(16)29)32(4,30)31/h5-6,9-10,12,16,18,29H,7-8,11H2,1-4H3,(H,23,25,26)/t16-,18-/m1/s1
InChIKeyOJJODPGVVWMKKM-SJLPKXTDSA-N
MW462.55 g/mol
LogP2.19
Rot. Bonds4

About (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 146219845) has the molecular formula C21H27FN6O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID146219845
Molecular FormulaC21H27FN6O3S
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name(3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)(C)n1cnc2ccc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)cc21
InChIInChI=1S/C21H27FN6O3S/c1-21(2,3)28-12-24-15-6-5-13(9-17(15)28)19-14(22)10-23-20(26-19)25-16-7-8-27(11-18(16)29)32(4,30)31/h5-6,9-10,12,16,18,29H,7-8,11H2,1-4H3,(H,23,25,26)/t16-,18-/m1/s1
InChIKeyOJJODPGVVWMKKM-SJLPKXTDSA-N
XLogP2.19
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 146219845) is (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is CC(C)(C)n1cnc2ccc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)cc21.
What is the InChIKey of (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is OJJODPGVVWMKKM-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H27FN6O3S/c1-21(2,3)28-12-24-15-6-5-13(9-17(15)28)19-14(22)10-23-20(26-19)25-16-7-8-27(11-18(16)29)32(4,30)31/h5-6,9-10,12,16,18,29H,7-8,11H2,1-4H3,(H,23,25,26)/t16-,18-/m1/s1.
What are the key properties of (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 462.55 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[4-(3-tert-butylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 146219845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).