methyl (2S)-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]acetate

C29H34F2N8O2 — CID 146604404

IUPACmethyl (2S)-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]acetate
SMILESCCN1CCN([C@H](C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H34F2N8O2/c1-6-37-9-11-38(12-10-37)27(28(40)41-5)19-7-8-24(32-15-19)35-29-33-16-22(31)25(36-29)20-13-21(30)26-23(14-20)39(17(2)3)18(4)34-26/h7-8,13-17,27H,6,9-12H2,1-5H3,(H,32,33,35,36)/t27-/m0/s1
InChIKeyJQTMEQDPHCDXCX-MHZLTWQESA-N
MW564.64 g/mol
LogP4.65
Rot. Bonds8

About methyl (2S)-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]acetate

methyl (2S)-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]acetate (PubChem CID 146604404) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl (2S)-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]acetate.

Molecular Properties

Compound Namemethyl (2S)-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]acetate
PubChem CID146604404
Molecular FormulaC29H34F2N8O2
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Namemethyl (2S)-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]acetate
SMILESCCN1CCN([C@H](C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C29H34F2N8O2/c1-6-37-9-11-38(12-10-37)27(28(40)41-5)19-7-8-24(32-15-19)35-29-33-16-22(31)25(36-29)20-13-21(30)26-23(14-20)39(17(2)3)18(4)34-26/h7-8,13-17,27H,6,9-12H2,1-5H3,(H,32,33,35,36)/t27-/m0/s1
InChIKeyJQTMEQDPHCDXCX-MHZLTWQESA-N
XLogP4.65
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-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]acetate?
The IUPAC name of methyl (2S)-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]acetate (CID 146604404) is methyl (2S)-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]acetate.
What is the SMILES notation for methyl (2S)-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]acetate?
The canonical SMILES for methyl (2S)-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]acetate is CCN1CCN([C@H](C(=O)OC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of methyl (2S)-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]acetate?
The InChIKey is JQTMEQDPHCDXCX-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-6-37-9-11-38(12-10-37)27(28(40)41-5)19-7-8-24(32-15-19)35-29-33-16-22(31)25(36-29)20-13-21(30)26-23(14-20)39(17(2)3)18(4)34-26/h7-8,13-17,27H,6,9-12H2,1-5H3,(H,32,33,35,36)/t27-/m0/s1.
What are the key properties of methyl (2S)-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]acetate?
methyl (2S)-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]acetate has a molecular weight of 564.64 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-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]acetate is sourced from PubChem (CID 146604404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).