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

C24H28ClFN8O3S — CID 171660604

IUPAC2-[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
SMILESCC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)c5cn[nH]c54)ncc3Cl)cc21
InChIInChI=1S/C24H28ClFN8O3S/c1-12(2)34-17-9-13(8-15(26)20(17)30-22(34)24(3,4)35)19-14(25)10-27-23(31-19)29-16-6-7-33(38(5,36)37)18-11-28-32-21(16)18/h8-12,16,35H,6-7H2,1-5H3,(H,28,32)(H,27,29,31)/t16-/m1/s1
InChIKeyTXOLXYLSIYHUOL-MRXNPFEDSA-N
MW563.06 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 171660604) has the molecular formula C24H28ClFN8O3S and a molecular weight of 563.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171660604
Molecular FormulaC24H28ClFN8O3S
Molecular Weight563.06 g/mol
Exact Mass562.17
IUPAC Name2-[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
SMILESCC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)c5cn[nH]c54)ncc3Cl)cc21
InChIInChI=1S/C24H28ClFN8O3S/c1-12(2)34-17-9-13(8-15(26)20(17)30-22(34)24(3,4)35)19-14(25)10-27-23(31-19)29-16-6-7-33(38(5,36)37)18-11-28-32-21(16)18/h8-12,16,35H,6-7H2,1-5H3,(H,28,32)(H,27,29,31)/t16-/m1/s1
InChIKeyTXOLXYLSIYHUOL-MRXNPFEDSA-N
XLogP4.14
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.06
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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
(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
[(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
(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
(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073143
(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
1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one
CID 177342494
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
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
(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(N[C@@H]4CCN(S(C)(=O)=O)c5cn[nH]c54)ncc3Cl)cc21.
What is the InChIKey of 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?
The InChIKey is TXOLXYLSIYHUOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28ClFN8O3S/c1-12(2)34-17-9-13(8-15(26)20(17)30-22(34)24(3,4)35)19-14(25)10-27-23(31-19)29-16-6-7-33(38(5,36)37)18-11-28-32-21(16)18/h8-12,16,35H,6-7H2,1-5H3,(H,28,32)(H,27,29,31)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 563.06 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171660604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).