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

C28H32F2N8O2 — CID 146603974

IUPAC2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid
SMILESCCN1CCN(C(C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C28H32F2N8O2/c1-5-36-8-10-37(11-9-36)26(27(39)40)18-6-7-23(31-14-18)34-28-32-15-21(30)24(35-28)19-12-20(29)25-22(13-19)38(16(2)3)17(4)33-25/h6-7,12-16,26H,5,8-11H2,1-4H3,(H,39,40)(H,31,32,34,35)
InChIKeyPDHURSLHALAPJR-UHFFFAOYSA-N
MW550.61 g/mol
LogP4.56
Rot. Bonds8

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

2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid (PubChem CID 146603974) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid
PubChem CID146603974
Molecular FormulaC28H32F2N8O2
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Name2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid
SMILESCCN1CCN(C(C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C28H32F2N8O2/c1-5-36-8-10-37(11-9-36)26(27(39)40)18-6-7-23(31-14-18)34-28-32-15-21(30)24(35-28)19-12-20(29)25-22(13-19)38(16(2)3)17(4)33-25/h6-7,12-16,26H,5,8-11H2,1-4H3,(H,39,40)(H,31,32,34,35)
InChIKeyPDHURSLHALAPJR-UHFFFAOYSA-N
XLogP4.56
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid (CID 146603974) is 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid is CCN1CCN(C(C(=O)O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid?
The InChIKey is PDHURSLHALAPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-5-36-8-10-37(11-9-36)26(27(39)40)18-6-7-23(31-14-18)34-28-32-15-21(30)24(35-28)19-12-20(29)25-22(13-19)38(16(2)3)17(4)33-25/h6-7,12-16,26H,5,8-11H2,1-4H3,(H,39,40)(H,31,32,34,35).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid?
2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid has a molecular weight of 550.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetic acid is sourced from PubChem (CID 146603974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).