methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate

C25H29N7O3 — CID 70571556

IUPACmethyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CCN(c3ncc(-c4cccc(CN(C)C(=O)CN)c4)cn3)CC2)ccn1
InChIInChI=1S/C25H29N7O3/c1-30(23(33)14-26)17-18-4-3-5-19(12-18)20-15-28-25(29-16-20)32-10-8-31(9-11-32)21-6-7-27-22(13-21)24(34)35-2/h3-7,12-13,15-16H,8-11,14,17,26H2,1-2H3
InChIKeyQOULYCHVOGPCDL-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.57
Rot. Bonds7

About methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate

methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 70571556) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate
PubChem CID70571556
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Namemethyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CCN(c3ncc(-c4cccc(CN(C)C(=O)CN)c4)cn3)CC2)ccn1
InChIInChI=1S/C25H29N7O3/c1-30(23(33)14-26)17-18-4-3-5-19(12-18)20-15-28-25(29-16-20)32-10-8-31(9-11-32)21-6-7-27-22(13-21)24(34)35-2/h3-7,12-13,15-16H,8-11,14,17,26H2,1-2H3
InChIKeyQOULYCHVOGPCDL-UHFFFAOYSA-N
XLogP1.57
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-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 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate (CID 70571556) is methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate is COC(=O)c1cc(N2CCN(c3ncc(-c4cccc(CN(C)C(=O)CN)c4)cn3)CC2)ccn1.
What is the InChIKey of methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is QOULYCHVOGPCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-30(23(33)14-26)17-18-4-3-5-19(12-18)20-15-28-25(29-16-20)32-10-8-31(9-11-32)21-6-7-27-22(13-21)24(34)35-2/h3-7,12-13,15-16H,8-11,14,17,26H2,1-2H3.
What are the key properties of methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate?
methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[5-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 70571556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).