[(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

C28H30F2N8O — CID 142530341

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
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1
InChIInChI=1S/C28H30F2N8O/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/h5-6,11-14,18H,7-10,15H2,1-4H3,(H,31,32,33,35)/t18-/m0/s1
InChIKeyQYSWLINIQVNEDI-SFHVURJKSA-N
MW532.60 g/mol
LogP4.37
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

[(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 (PubChem CID 142530341) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 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.

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
PubChem CID142530341
Molecular FormulaC28H30F2N8O
Molecular Weight532.60 g/mol
Exact Mass532.25
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
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1
InChIInChI=1S/C28H30F2N8O/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/h5-6,11-14,18H,7-10,15H2,1-4H3,(H,31,32,33,35)/t18-/m0/s1
InChIKeyQYSWLINIQVNEDI-SFHVURJKSA-N
XLogP4.37
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.37
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 with MolForge

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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?
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 (CID 142530341) 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.
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?
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 is 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?
The InChIKey is QYSWLINIQVNEDI-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30F2N8O/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/h5-6,11-14,18H,7-10,15H2,1-4H3,(H,31,32,33,35)/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?
[(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 has a molecular weight of 532.60 g/mol, XLogP of 4.37, 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 is sourced from PubChem (CID 142530341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).