3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide

C27H27N5O3S — CID 59491439

IUPAC3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
SMILESCOc1cccc(NCCC(=O)Nc2ccc(Sc3ccnc(Nc4cccc(OC)c4)n3)cc2)c1
InChIInChI=1S/C27H27N5O3S/c1-34-22-7-3-5-20(17-22)28-15-13-25(33)30-19-9-11-24(12-10-19)36-26-14-16-29-27(32-26)31-21-6-4-8-23(18-21)35-2/h3-12,14,16-18,28H,13,15H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyVUQCNSJVOCFXTE-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.83
Rot. Bonds11

About 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide

3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide (PubChem CID 59491439) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
PubChem CID59491439
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
SMILESCOc1cccc(NCCC(=O)Nc2ccc(Sc3ccnc(Nc4cccc(OC)c4)n3)cc2)c1
InChIInChI=1S/C27H27N5O3S/c1-34-22-7-3-5-20(17-22)28-15-13-25(33)30-19-9-11-24(12-10-19)36-26-14-16-29-27(32-26)31-21-6-4-8-23(18-21)35-2/h3-12,14,16-18,28H,13,15H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyVUQCNSJVOCFXTE-UHFFFAOYSA-N
XLogP5.83
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide 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 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide?
The IUPAC name of 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide (CID 59491439) is 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide?
The canonical SMILES for 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide is COc1cccc(NCCC(=O)Nc2ccc(Sc3ccnc(Nc4cccc(OC)c4)n3)cc2)c1.
What is the InChIKey of 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide?
The InChIKey is VUQCNSJVOCFXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-34-22-7-3-5-20(17-22)28-15-13-25(33)30-19-9-11-24(12-10-19)36-26-14-16-29-27(32-26)31-21-6-4-8-23(18-21)35-2/h3-12,14,16-18,28H,13,15H2,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide?
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide has a molecular weight of 501.61 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 59491439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).