(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

C24H29ClFN7O3S — CID 171660053

IUPAC(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
SMILESCC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4C#N)ncc3Cl)cc21
InChIInChI=1S/C24H29ClFN7O3S/c1-13(2)33-19-9-14(8-17(26)21(19)30-22(33)24(3,4)34)20-16(25)11-28-23(31-20)29-18-6-7-32(37(5,35)36)12-15(18)10-27/h8-9,11,13,15,18,34H,6-7,12H2,1-5H3,(H,28,29,31)/t15-,18-/m1/s1
InChIKeyFTEXJAJZPCSKRA-CRAIPNDOSA-N
MW550.06 g/mol
LogP3.68
Rot. Bonds6

About (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

(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 (PubChem CID 171660053) has the molecular formula C24H29ClFN7O3S and a molecular weight of 550.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171660053
Molecular FormulaC24H29ClFN7O3S
Molecular Weight550.06 g/mol
Exact Mass549.17
IUPAC Name(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
SMILESCC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4C#N)ncc3Cl)cc21
InChIInChI=1S/C24H29ClFN7O3S/c1-13(2)33-19-9-14(8-17(26)21(19)30-22(33)24(3,4)34)20-16(25)11-28-23(31-20)29-18-6-7-32(37(5,35)36)12-15(18)10-27/h8-9,11,13,15,18,34H,6-7,12H2,1-5H3,(H,28,29,31)/t15-,18-/m1/s1
InChIKeyFTEXJAJZPCSKRA-CRAIPNDOSA-N
XLogP3.68
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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
2-[6-[5-chloro-2-[[(7R)-4-methylsulfonyl-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol
CID 171660604
(1R,2R,5R)-2-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-5-piperazin-1-ylcyclohexan-1-ol
CID 171660798
(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-[[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-propan-2-ylpyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594437
(3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
CID 171659810
5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 171661439
(1S,2S,4S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,7,7-trideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073232
(1S,2S,5S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-4,4-dideuterio-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073077
[(2S,4R,6S)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-8-cyclobutylsulfonyl-3-oxo-1-azabicyclo[4.2.0]octan-2-yl]oxidanium
CID 176685516
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4C#N)ncc3Cl)cc21.
What is the InChIKey of (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?
The InChIKey is FTEXJAJZPCSKRA-CRAIPNDOSA-N. The full InChI is InChI=1S/C24H29ClFN7O3S/c1-13(2)33-19-9-14(8-17(26)21(19)30-22(33)24(3,4)34)20-16(25)11-28-23(31-20)29-18-6-7-32(37(5,35)36)12-15(18)10-27/h8-9,11,13,15,18,34H,6-7,12H2,1-5H3,(H,28,29,31)/t15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 550.06 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171660053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).