methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate

C25H30N8O5 — CID 59608001

IUPACmethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31)
InChIKeyWXSWGAQMSKCADT-UHFFFAOYSA-N
MW522.57 g/mol
LogP1.18
Rot. Bonds8

About methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate

methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate (PubChem CID 59608001) has the molecular formula C25H30N8O5 and a molecular weight of 522.57 g/mol. Its IUPAC name is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate
PubChem CID59608001
Molecular FormulaC25H30N8O5
Molecular Weight522.57 g/mol
Exact Mass522.23
IUPAC Namemethyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31)
InChIKeyWXSWGAQMSKCADT-UHFFFAOYSA-N
XLogP1.18
TPSA179.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate (CID 59608001) is methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate is CCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate?
The InChIKey is WXSWGAQMSKCADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31).
What are the key properties of methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate?
methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate has a molecular weight of 522.57 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2,4-diaminopteridin-6-yl)methyl-(2-ethoxy-2-oxoethyl)amino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59608001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).