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

C55H64N10O12 — CID 161048984

IUPACmethyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1.COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(C(=O)O)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C28H33N5O6.C27H31N5O6/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;1-36-21-13-20(14-22(37-2)24(21)38-3)30-27-28-10-9-23(31-27)32-11-5-8-19(16-32)25(33)29-15-17-6-4-7-18(12-17)26(34)35/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,30,34)(H,29,31,32);4,6-7,9-10,12-14,19H,5,8,11,15-16H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,31)/t20-;19-/m00/s1
InChIKeyUBWMLFOEYLYQTN-VPRRGWHLSA-N
MW1057.17 g/mol
LogP7.04
Rot. Bonds20

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

methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 161048984) has the molecular formula C55H64N10O12 and a molecular weight of 1057.17 g/mol. Its IUPAC name is methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Namemethyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID161048984
Molecular FormulaC55H64N10O12
Molecular Weight1057.17 g/mol
Exact Mass1056.47
IUPAC Namemethyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid
SMILESCOC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1.COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(C(=O)O)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C28H33N5O6.C27H31N5O6/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;1-36-21-13-20(14-22(37-2)24(21)38-3)30-27-28-10-9-23(31-27)32-11-5-8-19(16-32)25(33)29-15-17-6-4-7-18(12-17)26(34)35/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,30,34)(H,29,31,32);4,6-7,9-10,12-14,19H,5,8,11,15-16H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,31)/t20-;19-/m00/s1
InChIKeyUBWMLFOEYLYQTN-VPRRGWHLSA-N
XLogP7.04
TPSA259.28 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.17
LogP ≤ 57.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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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;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid (CID 161048984) is methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid is COC(=O)c1cccc(CNC(=O)[C@H]2CCCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1.COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(C(=O)O)c4)C3)n2)cc(OC)c1OC.
What is the InChIKey of methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is UBWMLFOEYLYQTN-VPRRGWHLSA-N. The full InChI is InChI=1S/C28H33N5O6.C27H31N5O6/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;1-36-21-13-20(14-22(37-2)24(21)38-3)30-27-28-10-9-23(31-27)32-11-5-8-19(16-32)25(33)29-15-17-6-4-7-18(12-17)26(34)35/h5,7-8,10-11,13-15,20H,6,9,12,16-17H2,1-4H3,(H,30,34)(H,29,31,32);4,6-7,9-10,12-14,19H,5,8,11,15-16H2,1-3H3,(H,29,33)(H,34,35)(H,28,30,31)/t20-;19-/m00/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;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid?
methyl 3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoate;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 1057.17 g/mol, XLogP of 7.04, 20 rotatable bonds, 5 hydrogen bond donors, and 19 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;3-[[[(3S)-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 161048984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).