(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone

C26H29F2N9O — CID 118700790

IUPAC(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cn2)CC1
InChIInChI=1S/C26H29F2N9O/c1-5-35-6-8-36(9-7-35)25(38)20-13-30-22(14-29-20)33-26-31-12-19(28)23(34-26)17-10-18(27)24-21(11-17)37(15(2)3)16(4)32-24/h10-15H,5-9H2,1-4H3,(H,30,31,33,34)
InChIKeyOZRYOOJFPJAZFZ-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.97
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone

(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone (PubChem CID 118700790) has the molecular formula C26H29F2N9O and a molecular weight of 521.58 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone
PubChem CID118700790
Molecular FormulaC26H29F2N9O
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Name(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone
SMILESCCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cn2)CC1
InChIInChI=1S/C26H29F2N9O/c1-5-35-6-8-36(9-7-35)25(38)20-13-30-22(14-29-20)33-26-31-12-19(28)23(34-26)17-10-18(27)24-21(11-17)37(15(2)3)16(4)32-24/h10-15H,5-9H2,1-4H3,(H,30,31,33,34)
InChIKeyOZRYOOJFPJAZFZ-UHFFFAOYSA-N
XLogP3.97
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone (CID 118700790) is (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone is CCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)cn2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone?
The InChIKey is OZRYOOJFPJAZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O/c1-5-35-6-8-36(9-7-35)25(38)20-13-30-22(14-29-20)33-26-31-12-19(28)23(34-26)17-10-18(27)24-21(11-17)37(15(2)3)16(4)32-24/h10-15H,5-9H2,1-4H3,(H,30,31,33,34).
What are the key properties of (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone?
(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone has a molecular weight of 521.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone is sourced from PubChem (CID 118700790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).