methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate

C27H31N5O4 — CID 123631996

IUPACmethyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(C=Cc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1
InChIInChI=1S/C27H31N5O4/c1-35-25-16-20(15-22(17-25)26(34)36-2)3-4-21-18-28-27(29-19-21)30-23-5-7-24(8-6-23)32-11-9-31(10-12-32)13-14-33/h3-8,15-19,33H,9-14H2,1-2H3,(H,28,29,30)
InChIKeyWPBLVTFYRUWWKA-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.30
Rot. Bonds9

About methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate

methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate (PubChem CID 123631996) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
PubChem CID123631996
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Namemethyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(C=Cc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1
InChIInChI=1S/C27H31N5O4/c1-35-25-16-20(15-22(17-25)26(34)36-2)3-4-21-18-28-27(29-19-21)30-23-5-7-24(8-6-23)32-11-9-31(10-12-32)13-14-33/h3-8,15-19,33H,9-14H2,1-2H3,(H,28,29,30)
InChIKeyWPBLVTFYRUWWKA-UHFFFAOYSA-N
XLogP3.30
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
The IUPAC name of methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate (CID 123631996) is methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
The canonical SMILES for methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate is COC(=O)c1cc(C=Cc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(OC)c1.
What is the InChIKey of methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
The InChIKey is WPBLVTFYRUWWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-35-25-16-20(15-22(17-25)26(34)36-2)3-4-21-18-28-27(29-19-21)30-23-5-7-24(8-6-23)32-11-9-31(10-12-32)13-14-33/h3-8,15-19,33H,9-14H2,1-2H3,(H,28,29,30).
What are the key properties of methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate has a molecular weight of 489.58 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate is sourced from PubChem (CID 123631996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).