4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one

C30H31N5O6 — CID 139995049

IUPAC4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC
InChIInChI=1S/C30H31N5O6/c1-37-23-12-10-19(15-26(23)39-3)7-5-8-22(36)21-18-32-30(31-17-20-11-13-24(38-2)27(16-20)40-4)35-29(21)33-28(34-35)25-9-6-14-41-25/h6,9-16,18H,5,7-8,17H2,1-4H3,(H,31,32)
InChIKeyQILFSQOCSHHOBK-UHFFFAOYSA-N
MW557.61 g/mol
LogP5.24
Rot. Bonds13

About 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one

4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one (PubChem CID 139995049) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
PubChem CID139995049
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
SMILESCOc1ccc(CCCC(=O)c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC
InChIInChI=1S/C30H31N5O6/c1-37-23-12-10-19(15-26(23)39-3)7-5-8-22(36)21-18-32-30(31-17-20-11-13-24(38-2)27(16-20)40-4)35-29(21)33-28(34-35)25-9-6-14-41-25/h6,9-16,18H,5,7-8,17H2,1-4H3,(H,31,32)
InChIKeyQILFSQOCSHHOBK-UHFFFAOYSA-N
XLogP5.24
TPSA122.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one 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 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one (CID 139995049) is 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one is COc1ccc(CCCC(=O)c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one?
The InChIKey is QILFSQOCSHHOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-37-23-12-10-19(15-26(23)39-3)7-5-8-22(36)21-18-32-30(31-17-20-11-13-24(38-2)27(16-20)40-4)35-29(21)33-28(34-35)25-9-6-14-41-25/h6,9-16,18H,5,7-8,17H2,1-4H3,(H,31,32).
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one?
4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one has a molecular weight of 557.61 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one is sourced from PubChem (CID 139995049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).