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

C30H28N6O4S — CID 139995020

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(Cc2sc(C)nc2-c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1
InChIInChI=1S/C30H28N6O4S/c1-18-33-27(26(41-18)15-19-7-10-21(37-2)11-8-19)22-17-32-30(31-16-20-9-12-23(38-3)25(14-20)39-4)36-29(22)34-28(35-36)24-6-5-13-40-24/h5-14,17H,15-16H2,1-4H3,(H,31,32)
InChIKeyJDLQWRYNOJYJKX-UHFFFAOYSA-N
MW568.66 g/mol
LogP6.04
Rot. Bonds10

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

N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 139995020) has the molecular formula C30H28N6O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID139995020
Molecular FormulaC30H28N6O4S
Molecular Weight568.66 g/mol
Exact Mass568.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(Cc2sc(C)nc2-c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1
InChIInChI=1S/C30H28N6O4S/c1-18-33-27(26(41-18)15-19-7-10-21(37-2)11-8-19)22-17-32-30(31-16-20-9-12-23(38-3)25(14-20)39-4)36-29(22)34-28(35-36)24-6-5-13-40-24/h5-14,17H,15-16H2,1-4H3,(H,31,32)
InChIKeyJDLQWRYNOJYJKX-UHFFFAOYSA-N
XLogP6.04
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 139995020) is N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(Cc2sc(C)nc2-c2cnc(NCc3ccc(OC)c(OC)c3)n3nc(-c4ccco4)nc23)cc1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is JDLQWRYNOJYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4S/c1-18-33-27(26(41-18)15-19-7-10-21(37-2)11-8-19)22-17-32-30(31-16-20-9-12-23(38-3)25(14-20)39-4)36-29(22)34-28(35-36)24-6-5-13-40-24/h5-14,17H,15-16H2,1-4H3,(H,31,32).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 568.66 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[5-[(4-methoxyphenyl)methyl]-2-methyl-1,3-thiazol-4-yl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 139995020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).