5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine

C31H31N7O5S — CID 139995003

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CCc2sc(N)nc2-c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC
InChIInChI=1S/C31H31N7O5S/c1-39-21-10-7-18(14-24(21)41-3)9-12-26-27(35-30(32)44-26)20-17-34-31(33-16-19-8-11-22(40-2)25(15-19)42-4)38-29(20)36-28(37-38)23-6-5-13-43-23/h5-8,10-11,13-15,17H,9,12,16H2,1-4H3,(H2,32,35)(H,33,34)
InChIKeySPTGAHGIUIDIEF-UHFFFAOYSA-N
MW613.70 g/mol
LogP5.52
Rot. Bonds12

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

5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine (PubChem CID 139995003) has the molecular formula C31H31N7O5S and a molecular weight of 613.70 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine
PubChem CID139995003
Molecular FormulaC31H31N7O5S
Molecular Weight613.70 g/mol
Exact Mass613.21
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(CCc2sc(N)nc2-c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC
InChIInChI=1S/C31H31N7O5S/c1-39-21-10-7-18(14-24(21)41-3)9-12-26-27(35-30(32)44-26)20-17-34-31(33-16-19-8-11-22(40-2)25(15-19)42-4)38-29(20)36-28(37-38)23-6-5-13-43-23/h5-8,10-11,13-15,17H,9,12,16H2,1-4H3,(H2,32,35)(H,33,34)
InChIKeySPTGAHGIUIDIEF-UHFFFAOYSA-N
XLogP5.52
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine (CID 139995003) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine is COc1ccc(CCc2sc(N)nc2-c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine?
The InChIKey is SPTGAHGIUIDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O5S/c1-39-21-10-7-18(14-24(21)41-3)9-12-26-27(35-30(32)44-26)20-17-34-31(33-16-19-8-11-22(40-2)25(15-19)42-4)38-29(20)36-28(37-38)23-6-5-13-43-23/h5-8,10-11,13-15,17H,9,12,16H2,1-4H3,(H2,32,35)(H,33,34).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine?
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine has a molecular weight of 613.70 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 139995003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).