(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

C21H25ClFN5O2 — CID 171660559

IUPAC(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
SMILESCc1nc2c(F)cc(-c3nc(N[C@@H]4CC[C@H](O)C[C@H]4O)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C21H25ClFN5O2/c1-10(2)28-11(3)25-20-15(23)6-12(7-17(20)28)19-14(22)9-24-21(27-19)26-16-5-4-13(29)8-18(16)30/h6-7,9-10,13,16,18,29-30H,4-5,8H2,1-3H3,(H,24,26,27)/t13-,16+,18+/m0/s1
InChIKeyFVICERDXIGVXLX-FDQGKXFDSA-N
MW433.92 g/mol
LogP3.86
Rot. Bonds4

About (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

(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 (PubChem CID 171660559) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171660559
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name(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
SMILESCc1nc2c(F)cc(-c3nc(N[C@@H]4CC[C@H](O)C[C@H]4O)ncc3Cl)cc2n1C(C)C
InChIInChI=1S/C21H25ClFN5O2/c1-10(2)28-11(3)25-20-15(23)6-12(7-17(20)28)19-14(22)9-24-21(27-19)26-16-5-4-13(29)8-18(16)30/h6-7,9-10,13,16,18,29-30H,4-5,8H2,1-3H3,(H,24,26,27)/t13-,16+,18+/m0/s1
InChIKeyFVICERDXIGVXLX-FDQGKXFDSA-N
XLogP3.86
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 171661447
(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol
CID 176685716
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073108
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
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-[[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
[3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol
CID 171660721
4-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxan-4-ol
CID 171660151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(F)cc(-c3nc(N[C@@H]4CC[C@H](O)C[C@H]4O)ncc3Cl)cc2n1C(C)C.
What is the InChIKey of (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?
The InChIKey is FVICERDXIGVXLX-FDQGKXFDSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-10(2)28-11(3)25-20-15(23)6-12(7-17(20)28)19-14(22)9-24-21(27-19)26-16-5-4-13(29)8-18(16)30/h6-7,9-10,13,16,18,29-30H,4-5,8H2,1-3H3,(H,24,26,27)/t13-,16+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.92 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171660559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).