3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

C26H30N6O5 — CID 44525950

IUPAC3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)c4cccc(NC(C)=O)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O5/c1-16(33)28-18-7-5-6-17(12-18)25(34)29-19-9-11-32(15-19)23-8-10-27-26(31-23)30-20-13-21(35-2)24(37-4)22(14-20)36-3/h5-8,10,12-14,19H,9,11,15H2,1-4H3,(H,28,33)(H,29,34)(H,27,30,31)
InChIKeyGMVPFZYKBWEQJC-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.21
Rot. Bonds9

About 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide

3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (PubChem CID 44525950) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
PubChem CID44525950
Molecular FormulaC26H30N6O5
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)c4cccc(NC(C)=O)c4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O5/c1-16(33)28-18-7-5-6-17(12-18)25(34)29-19-9-11-32(15-19)23-8-10-27-26(31-23)30-20-13-21(35-2)24(37-4)22(14-20)36-3/h5-8,10,12-14,19H,9,11,15H2,1-4H3,(H,28,33)(H,29,34)(H,27,30,31)
InChIKeyGMVPFZYKBWEQJC-UHFFFAOYSA-N
XLogP3.21
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide (CID 44525950) is 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is COc1cc(Nc2nccc(N3CCC(NC(=O)c4cccc(NC(C)=O)c4)C3)n2)cc(OC)c1OC.
What is the InChIKey of 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is GMVPFZYKBWEQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-16(33)28-18-7-5-6-17(12-18)25(34)29-19-9-11-32(15-19)23-8-10-27-26(31-23)30-20-13-21(35-2)24(37-4)22(14-20)36-3/h5-8,10,12-14,19H,9,11,15H2,1-4H3,(H,28,33)(H,29,34)(H,27,30,31).
What are the key properties of 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide?
3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 506.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 44525950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).