5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C22H27ClFN5O — CID 171661447

IUPAC5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCC[C@H]1CC[C@@H](CNc2ncc(Cl)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)O1
InChIInChI=1S/C22H27ClFN5O/c1-5-15-6-7-16(30-15)10-25-22-26-11-17(23)20(28-22)14-8-18(24)21-19(9-14)29(12(2)3)13(4)27-21/h8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,25,26,28)/t15-,16-/m0/s1
InChIKeyGXZRXMLWCGJQRF-HOTGVXAUSA-N
MW431.94 g/mol
LogP5.54
Rot. Bonds6

About 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 171661447) has the molecular formula C22H27ClFN5O and a molecular weight of 431.94 g/mol. Its IUPAC name is 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID171661447
Molecular FormulaC22H27ClFN5O
Molecular Weight431.94 g/mol
Exact Mass431.19
IUPAC Name5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCC[C@H]1CC[C@@H](CNc2ncc(Cl)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)O1
InChIInChI=1S/C22H27ClFN5O/c1-5-15-6-7-16(30-15)10-25-22-26-11-17(23)20(28-22)14-8-18(24)21-19(9-14)29(12(2)3)13(4)27-21/h8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,25,26,28)/t15-,16-/m0/s1
InChIKeyGXZRXMLWCGJQRF-HOTGVXAUSA-N
XLogP5.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxan-4-ol
CID 171660151
[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
(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
2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
CID 171660311
5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol
CID 171659707
[7-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methanol
CID 171659868
(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
N-[5-[(2S)-2-(1-ethylpiperidin-4-yl)oxiran-2-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 146604025
(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
N-[(4,4-difluorocyclohexyl)methyl]-5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772246
5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 171660900

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of 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) is 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CC[C@H]1CC[C@@H](CNc2ncc(Cl)c(-c3cc(F)c4nc(C)n(C(C)C)c4c3)n2)O1.
What is the InChIKey of 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is GXZRXMLWCGJQRF-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27ClFN5O/c1-5-15-6-7-16(30-15)10-25-22-26-11-17(23)20(28-22)14-8-18(24)21-19(9-14)29(12(2)3)13(4)27-21/h8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,25,26,28)/t15-,16-/m0/s1.
What are the key properties of 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 431.94 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 171661447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).