ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate

C24H30N6O3 — CID 66678298

IUPACethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1
InChIInChI=1S/C24H30N6O3/c1-5-33-23(31)17-14-21(29(3)16-17)19-8-9-25-24(26-19)27-20-7-6-18(15-22(20)32-4)30-12-10-28(2)11-13-30/h6-9,14-16H,5,10-13H2,1-4H3,(H,25,26,27)
InChIKeyLNEKZROCXFYXJR-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.16
Rot. Bonds7

About ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate

ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate (PubChem CID 66678298) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
PubChem CID66678298
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Nameethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1
InChIInChI=1S/C24H30N6O3/c1-5-33-23(31)17-14-21(29(3)16-17)19-8-9-25-24(26-19)27-20-7-6-18(15-22(20)32-4)30-12-10-28(2)11-13-30/h6-9,14-16H,5,10-13H2,1-4H3,(H,25,26,27)
InChIKeyLNEKZROCXFYXJR-UHFFFAOYSA-N
XLogP3.16
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate (CID 66678298) is ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1.
What is the InChIKey of ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate?
The InChIKey is LNEKZROCXFYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-5-33-23(31)17-14-21(29(3)16-17)19-8-9-25-24(26-19)27-20-7-6-18(15-22(20)32-4)30-12-10-28(2)11-13-30/h6-9,14-16H,5,10-13H2,1-4H3,(H,25,26,27).
What are the key properties of ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate?
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 66678298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).