(4-ethylpiperazin-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 129102966

IUPAC(4-ethylpiperazin-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
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIInChI=1S/C28H30F2N8O/c1-4-36-9-11-37(12-10-36)26(39)17-5-6-22(31-15-17)33-27-32-16-20(30)24(35-27)18-13-19(29)25-21(14-18)38-23(34-25)7-8-28(38,2)3/h5-6,13-16H,4,7-12H2,1-3H3,(H,31,32,33,35)
InChIKeyOABDCOIDBQVRDT-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.37
Rot. Bonds5

About (4-ethylpiperazin-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

(4-ethylpiperazin-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 129102966) has the molecular formula C28H30F2N8O and a molecular weight of 532.60 g/mol. Its IUPAC name is (4-ethylpiperazin-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(4-ethylpiperazin-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 CID129102966
Molecular FormulaC28H30F2N8O
Molecular Weight532.60 g/mol
Exact Mass532.25
IUPAC Name(4-ethylpiperazin-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
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIInChI=1S/C28H30F2N8O/c1-4-36-9-11-37(12-10-36)26(39)17-5-6-22(31-15-17)33-27-32-16-20(30)24(35-27)18-13-19(29)25-21(14-18)38-23(34-25)7-8-28(38,2)3/h5-6,13-16H,4,7-12H2,1-3H3,(H,31,32,33,35)
InChIKeyOABDCOIDBQVRDT-UHFFFAOYSA-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 (4-ethylpiperazin-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 (4-ethylpiperazin-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 (4-ethylpiperazin-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 129102966) is (4-ethylpiperazin-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 (4-ethylpiperazin-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 (4-ethylpiperazin-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 CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.
What is the InChIKey of (4-ethylpiperazin-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 OABDCOIDBQVRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O/c1-4-36-9-11-37(12-10-36)26(39)17-5-6-22(31-15-17)33-27-32-16-20(30)24(35-27)18-13-19(29)25-21(14-18)38-23(34-25)7-8-28(38,2)3/h5-6,13-16H,4,7-12H2,1-3H3,(H,31,32,33,35).
What are the key properties of (4-ethylpiperazin-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?
(4-ethylpiperazin-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 (4-ethylpiperazin-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 129102966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).