[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane

C30H36F2N8O — CID 142530340

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane
SMILESCC.CN(C)[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1
InChIInChI=1S/C28H30F2N8O.C2H6/c1-28(2)9-7-23-34-25-19(29)11-17(12-21(25)38(23)28)24-20(30)14-32-27(35-24)33-22-6-5-16(13-31-22)26(39)37-10-8-18(15-37)36(3)4;1-2/h5-6,11-14,18H,7-10,15H2,1-4H3,(H,31,32,33,35);1-2H3/t18-;/m0./s1
InChIKeyOPTRWYJTTBNGFM-FERBBOLQSA-N
MW562.67 g/mol
LogP5.39
Rot. Bonds5

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane (PubChem CID 142530340) has the molecular formula C30H36F2N8O and a molecular weight of 562.67 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane
PubChem CID142530340
Molecular FormulaC30H36F2N8O
Molecular Weight562.67 g/mol
Exact Mass562.30
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane
SMILESCC.CN(C)[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1
InChIInChI=1S/C28H30F2N8O.C2H6/c1-28(2)9-7-23-34-25-19(29)11-17(12-21(25)38(23)28)24-20(30)14-32-27(35-24)33-22-6-5-16(13-31-22)26(39)37-10-8-18(15-37)36(3)4;1-2/h5-6,11-14,18H,7-10,15H2,1-4H3,(H,31,32,33,35);1-2H3/t18-;/m0./s1
InChIKeyOPTRWYJTTBNGFM-FERBBOLQSA-N
XLogP5.39
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane with MolForge

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Related Compounds

N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122657605
US10696678, Example 27
CID 122657629
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102589
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 129102611
6-(7-Fluoro-6-pyridin-4-ylbenzimidazol-1-yl)pyridine-3-carboxamide
CID 146315904
[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone
CID 137349288
US9758524, Example 93
CID 71607919
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 52945460
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 52946705

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane (CID 142530340) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane is CC.CN(C)[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane?
The InChIKey is OPTRWYJTTBNGFM-FERBBOLQSA-N. The full InChI is InChI=1S/C28H30F2N8O.C2H6/c1-28(2)9-7-23-34-25-19(29)11-17(12-21(25)38(23)28)24-20(30)14-32-27(35-24)33-22-6-5-16(13-31-22)26(39)37-10-8-18(15-37)36(3)4;1-2/h5-6,11-14,18H,7-10,15H2,1-4H3,(H,31,32,33,35);1-2H3/t18-;/m0./s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane has a molecular weight of 562.67 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone;ethane is sourced from PubChem (CID 142530340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).