methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate

C26H30N6O6 — CID 44525958

IUPACmethyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIInChI=1S/C26H30N6O6/c1-35-20-13-19(14-21(36-2)23(20)37-3)28-25-27-10-8-22(31-25)32-11-9-18(15-32)30-26(34)29-17-7-5-6-16(12-17)24(33)38-4/h5-8,10,12-14,18H,9,11,15H2,1-4H3,(H,27,28,31)(H2,29,30,34)
InChIKeyDHHORCKQMGYWTL-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.43
Rot. Bonds9

About methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate

methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate (PubChem CID 44525958) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
PubChem CID44525958
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Namemethyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIInChI=1S/C26H30N6O6/c1-35-20-13-19(14-21(36-2)23(20)37-3)28-25-27-10-8-22(31-25)32-11-9-18(15-32)30-26(34)29-17-7-5-6-16(12-17)24(33)38-4/h5-8,10,12-14,18H,9,11,15H2,1-4H3,(H,27,28,31)(H2,29,30,34)
InChIKeyDHHORCKQMGYWTL-UHFFFAOYSA-N
XLogP3.43
TPSA136.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate (CID 44525958) is methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1.
What is the InChIKey of methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
The InChIKey is DHHORCKQMGYWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-35-20-13-19(14-21(36-2)23(20)37-3)28-25-27-10-8-22(31-25)32-11-9-18(15-32)30-26(34)29-17-7-5-6-16(12-17)24(33)38-4/h5-8,10,12-14,18H,9,11,15H2,1-4H3,(H,27,28,31)(H2,29,30,34).
What are the key properties of methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate?
methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate has a molecular weight of 522.56 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 44525958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).