(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

C27H33ClFN9O2S — CID 171661339

IUPAC(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
SMILESCC(C)n1c(N2C[C@H]3C[C@@H]2CN3C)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4C#N)ncc3Cl)cc21
InChIInChI=1S/C27H33ClFN9O2S/c1-15(2)38-23-8-16(7-21(29)25(23)34-27(38)37-14-18-9-19(37)13-35(18)3)24-20(28)11-31-26(33-24)32-22-5-6-36(41(4,39)40)12-17(22)10-30/h7-8,11,15,17-19,22H,5-6,9,12-14H2,1-4H3,(H,31,32,33)/t17-,18-,19-,22-/m1/s1
InChIKeyCYQYHSCJIFSHSF-JPAWQOSXSA-N
MW602.14 g/mol
LogP3.34
Rot. Bonds6

About (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

(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 (PubChem CID 171661339) has the molecular formula C27H33ClFN9O2S and a molecular weight of 602.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171661339
Molecular FormulaC27H33ClFN9O2S
Molecular Weight602.14 g/mol
Exact Mass601.22
IUPAC Name(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
SMILESCC(C)n1c(N2C[C@H]3C[C@@H]2CN3C)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4C#N)ncc3Cl)cc21
InChIInChI=1S/C27H33ClFN9O2S/c1-15(2)38-23-8-16(7-21(29)25(23)34-27(38)37-14-18-9-19(37)13-35(18)3)24-20(28)11-31-26(33-24)32-22-5-6-36(41(4,39)40)12-17(22)10-30/h7-8,11,15,17-19,22H,5-6,9,12-14H2,1-4H3,(H,31,32,33)/t17-,18-,19-,22-/m1/s1
InChIKeyCYQYHSCJIFSHSF-JPAWQOSXSA-N
XLogP3.34
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
(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
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
(3R,4R)-4-[[5-chloro-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 155277190
(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
4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide
CID 171661317
5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile
CID 171659701

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)n1c(N2C[C@H]3C[C@@H]2CN3C)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-[(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?
The InChIKey is CYQYHSCJIFSHSF-JPAWQOSXSA-N. The full InChI is InChI=1S/C27H33ClFN9O2S/c1-15(2)38-23-8-16(7-21(29)25(23)34-27(38)37-14-18-9-19(37)13-35(18)3)24-20(28)11-31-26(33-24)32-22-5-6-36(41(4,39)40)12-17(22)10-30/h7-8,11,15,17-19,22H,5-6,9,12-14H2,1-4H3,(H,31,32,33)/t17-,18-,19-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.14 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171661339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).