(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

C23H27ClFN5O4 — CID 177073232

IUPAC(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
SMILES[2H][C@H]1C(Nc2ncc(Cl)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n2)[C@H](O)[C@H]2O[C@@H]1OC2([2H])[2H]
InChIInChI=1S/C23H27ClFN5O4/c1-10(2)30-15-6-11(5-13(25)19(15)28-21(30)23(3,4)32)18-12(24)8-26-22(29-18)27-14-7-17-33-9-16(34-17)20(14)31/h5-6,8,10,14,16-17,20,31-32H,7,9H2,1-4H3,(H,26,27,29)/t14?,16-,17-,20-/m0/s1/i7D,9D2/t7-,14?,16-,17-,20-
InChIKeyLUUPZTOTXNBVCY-RWIYUSJISA-N
MW494.97 g/mol
LogP3.38
Rot. Bonds5

About (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

(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 (PubChem CID 177073232) has the molecular formula C23H27ClFN5O4 and a molecular weight of 494.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177073232
Molecular FormulaC23H27ClFN5O4
Molecular Weight494.97 g/mol
Exact Mass494.19
IUPAC Name(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
SMILES[2H][C@H]1C(Nc2ncc(Cl)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n2)[C@H](O)[C@H]2O[C@@H]1OC2([2H])[2H]
InChIInChI=1S/C23H27ClFN5O4/c1-10(2)30-15-6-11(5-13(25)19(15)28-21(30)23(3,4)32)18-12(24)8-26-22(29-18)27-14-7-17-33-9-16(34-17)20(14)31/h5-6,8,10,14,16-17,20,31-32H,7,9H2,1-4H3,(H,26,27,29)/t14?,16-,17-,20-/m0/s1/i7D,9D2/t7-,14?,16-,17-,20-
InChIKeyLUUPZTOTXNBVCY-RWIYUSJISA-N
XLogP3.38
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-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
(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,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
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
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
(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
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
CID 175991384
[(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,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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H][C@H]1C(Nc2ncc(Cl)c(-c3cc(F)c4nc(C(C)(C)O)n(C(C)C)c4c3)n2)[C@H](O)[C@H]2O[C@@H]1OC2([2H])[2H].
What is the InChIKey of (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?
The InChIKey is LUUPZTOTXNBVCY-RWIYUSJISA-N. The full InChI is InChI=1S/C23H27ClFN5O4/c1-10(2)30-15-6-11(5-13(25)19(15)28-21(30)23(3,4)32)18-12(24)8-26-22(29-18)27-14-7-17-33-9-16(34-17)20(14)31/h5-6,8,10,14,16-17,20,31-32H,7,9H2,1-4H3,(H,26,27,29)/t14?,16-,17-,20-/m0/s1/i7D,9D2/t7-,14?,16-,17-,20-.
What are the key properties of (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?
(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 has a molecular weight of 494.97 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177073232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).