2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C26H22N4O3S — CID 23159012

IUPAC2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOc1cccc(-c2nc3c(Nc4ccc(OCc5ccccc5)c(OC)c4)ncnc3s2)c1
InChIInChI=1S/C26H22N4O3S/c1-31-20-10-6-9-18(13-20)25-30-23-24(27-16-28-26(23)34-25)29-19-11-12-21(22(14-19)32-2)33-15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H,27,28,29)
InChIKeyLUPPCQOBJBIVKX-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.09
Rot. Bonds8

About 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 23159012) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID23159012
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOc1cccc(-c2nc3c(Nc4ccc(OCc5ccccc5)c(OC)c4)ncnc3s2)c1
InChIInChI=1S/C26H22N4O3S/c1-31-20-10-6-9-18(13-20)25-30-23-24(27-16-28-26(23)34-25)29-19-11-12-21(22(14-19)32-2)33-15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H,27,28,29)
InChIKeyLUPPCQOBJBIVKX-UHFFFAOYSA-N
XLogP6.09
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 23159012) is 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is COc1cccc(-c2nc3c(Nc4ccc(OCc5ccccc5)c(OC)c4)ncnc3s2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is LUPPCQOBJBIVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-31-20-10-6-9-18(13-20)25-30-23-24(27-16-28-26(23)34-25)29-19-11-12-21(22(14-19)32-2)33-15-17-7-4-3-5-8-17/h3-14,16H,15H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 470.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-N-(3-methoxy-4-phenylmethoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 23159012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).