(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C21H27ClN6O3S — CID 155277190

IUPAC(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCc1nc2ccc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C21H27ClN6O3S/c1-12(2)28-13(3)24-16-6-5-14(9-18(16)28)20-15(22)10-23-21(26-20)25-17-7-8-27(11-19(17)29)32(4,30)31/h5-6,9-10,12,17,19,29H,7-8,11H2,1-4H3,(H,23,25,26)/t17-,19-/m1/s1
InChIKeyKOGSYYDLPNMWFL-IEBWSBKVSA-N
MW479.01 g/mol
LogP2.84
Rot. Bonds5

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

(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 155277190) has the molecular formula C21H27ClN6O3S and a molecular weight of 479.01 g/mol. Its IUPAC name is (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID155277190
Molecular FormulaC21H27ClN6O3S
Molecular Weight479.01 g/mol
Exact Mass478.16
IUPAC Name(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCc1nc2ccc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C21H27ClN6O3S/c1-12(2)28-13(3)24-16-6-5-14(9-18(16)28)20-15(22)10-23-21(26-20)25-17-7-8-27(11-19(17)29)32(4,30)31/h5-6,9-10,12,17,19,29H,7-8,11H2,1-4H3,(H,23,25,26)/t17-,19-/m1/s1
InChIKeyKOGSYYDLPNMWFL-IEBWSBKVSA-N
XLogP2.84
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

(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
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
4-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594437
(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594451
4-[[5-chloro-4-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594429
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-methyl-3-(oxetan-3-yl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 146219833
(3S,4S)-4-[[5-chloro-4-[(4S)-9-fluoro-4-methyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155903596
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidine-3-carbonitrile
CID 171660053
(3R,4R)-4-amino-1-methylsulfonylpiperidin-3-ol;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-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanol;1-[6-(2,5-dichloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone;dioxomanganese
CID 161076095
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R)-1-hydroxyethyl]-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]-1-methylsulfonylpiperidin-3-ol
CID 146219856
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidine-3-carbonitrile
CID 171661339

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 155277190) is (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is Cc1nc2ccc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3Cl)cc2n1C(C)C.
What is the InChIKey of (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is KOGSYYDLPNMWFL-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H27ClN6O3S/c1-12(2)28-13(3)24-16-6-5-14(9-18(16)28)20-15(22)10-23-21(26-20)25-17-7-8-27(11-19(17)29)32(4,30)31/h5-6,9-10,12,17,19,29H,7-8,11H2,1-4H3,(H,23,25,26)/t17-,19-/m1/s1.
What are the key properties of (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 479.01 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 155277190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).