(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone

C27H30F2N8O — CID 134342395

IUPAC(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2cccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)n2)CC1
InChIInChI=1S/C27H30F2N8O/c1-5-35-9-11-36(12-10-35)26(38)21-7-6-8-23(32-21)33-27-30-15-20(29)24(34-27)18-13-19(28)25-22(14-18)37(16(2)3)17(4)31-25/h6-8,13-16H,5,9-12H2,1-4H3,(H,30,32,33,34)
InChIKeyQLJAPNXHKQUOGA-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.58
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone

(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone (PubChem CID 134342395) has the molecular formula C27H30F2N8O and a molecular weight of 520.59 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
PubChem CID134342395
Molecular FormulaC27H30F2N8O
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
SMILESCCN1CCN(C(=O)c2cccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)n2)CC1
InChIInChI=1S/C27H30F2N8O/c1-5-35-9-11-36(12-10-35)26(38)21-7-6-8-23(32-21)33-27-30-15-20(29)24(34-27)18-13-19(28)25-22(14-18)37(16(2)3)17(4)31-25/h6-8,13-16H,5,9-12H2,1-4H3,(H,30,32,33,34)
InChIKeyQLJAPNXHKQUOGA-UHFFFAOYSA-N
XLogP4.58
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-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-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone (CID 134342395) is (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone is CCN1CCN(C(=O)c2cccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)n2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
The InChIKey is QLJAPNXHKQUOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O/c1-5-35-9-11-36(12-10-35)26(38)21-7-6-8-23(32-21)33-27-30-15-20(29)24(34-27)18-13-19(28)25-22(14-18)37(16(2)3)17(4)31-25/h6-8,13-16H,5,9-12H2,1-4H3,(H,30,32,33,34).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone?
(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone has a molecular weight of 520.59 g/mol, XLogP of 4.58, 6 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-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone is sourced from PubChem (CID 134342395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).