methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate

C28H33N5O6 — CID 57325613

IUPACmethyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIInChI=1S/C28H33N5O6/c1-36-22-14-21(15-23(37-2)25(22)38-3)31-28-29-11-10-24(32-28)33-12-6-9-20(17-33)26(34)30-16-18-7-5-8-19(13-18)27(35)39-4/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,30,34)(H,29,31,32)/t20-/m0/s1
InChIKeyVTMFEXPPESJPGR-FQEVSTJZSA-N
MW535.60 g/mol
LogP3.57
Rot. Bonds10

About methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate

methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate (PubChem CID 57325613) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate
PubChem CID57325613
Molecular FormulaC28H33N5O6
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Namemethyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIInChI=1S/C28H33N5O6/c1-36-22-14-21(15-23(37-2)25(22)38-3)31-28-29-11-10-24(32-28)33-12-6-9-20(17-33)26(34)30-16-18-7-5-8-19(13-18)27(35)39-4/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,30,34)(H,29,31,32)/t20-/m0/s1
InChIKeyVTMFEXPPESJPGR-FQEVSTJZSA-N
XLogP3.57
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate (CID 57325613) is methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1.
What is the InChIKey of methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate?
The InChIKey is VTMFEXPPESJPGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-36-22-14-21(15-23(37-2)25(22)38-3)31-28-29-11-10-24(32-28)33-12-6-9-20(17-33)26(34)30-16-18-7-5-8-19(13-18)27(35)39-4/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,30,34)(H,29,31,32)/t20-/m0/s1.
What are the key properties of methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate?
methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate has a molecular weight of 535.60 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 57325613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).