(3,4-dimethylpiperazin-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;methane

C31H40F2N8O — CID 142530359

IUPAC(3,4-dimethylpiperazin-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;methane
SMILESC.CC.CC1CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C
InChIInChI=1S/C28H30F2N8O.C2H6.CH4/c1-16-15-37(10-9-36(16)4)26(39)17-5-6-22(31-13-17)33-27-32-14-20(30)24(35-27)18-11-19(29)25-21(12-18)38-23(34-25)7-8-28(38,2)3;1-2;/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,31,32,33,35);1-2H3;1H4
InChIKeyNDWMMSLOADEHDR-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.03
Rot. Bonds4

About (3,4-dimethylpiperazin-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;methane

(3,4-dimethylpiperazin-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;methane (PubChem CID 142530359) has the molecular formula C31H40F2N8O and a molecular weight of 578.71 g/mol. Its IUPAC name is (3,4-dimethylpiperazin-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;methane.

Molecular Properties

Compound Name(3,4-dimethylpiperazin-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;methane
PubChem CID142530359
Molecular FormulaC31H40F2N8O
Molecular Weight578.71 g/mol
Exact Mass578.33
IUPAC Name(3,4-dimethylpiperazin-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;methane
SMILESC.CC.CC1CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C
InChIInChI=1S/C28H30F2N8O.C2H6.CH4/c1-16-15-37(10-9-36(16)4)26(39)17-5-6-22(31-13-17)33-27-32-14-20(30)24(35-27)18-11-19(29)25-21(12-18)38-23(34-25)7-8-28(38,2)3;1-2;/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,31,32,33,35);1-2H3;1H4
InChIKeyNDWMMSLOADEHDR-UHFFFAOYSA-N
XLogP6.03
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3,4-dimethylpiperazin-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;methane with MolForge

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Related Compounds

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4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
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Bay-985
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4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
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4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
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4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpiperazin-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;methane?
The IUPAC name of (3,4-dimethylpiperazin-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;methane (CID 142530359) is (3,4-dimethylpiperazin-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;methane.
What is the SMILES notation for (3,4-dimethylpiperazin-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;methane?
The canonical SMILES for (3,4-dimethylpiperazin-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;methane is C.CC.CC1CN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C.
What is the InChIKey of (3,4-dimethylpiperazin-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;methane?
The InChIKey is NDWMMSLOADEHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O.C2H6.CH4/c1-16-15-37(10-9-36(16)4)26(39)17-5-6-22(31-13-17)33-27-32-14-20(30)24(35-27)18-11-19(29)25-21(12-18)38-23(34-25)7-8-28(38,2)3;1-2;/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,31,32,33,35);1-2H3;1H4.
What are the key properties of (3,4-dimethylpiperazin-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;methane?
(3,4-dimethylpiperazin-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;methane has a molecular weight of 578.71 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylpiperazin-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;methane is sourced from PubChem (CID 142530359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).