2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C22H22N6O2S — CID 175891684

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCOc1ccc(CN2CCN(c3nc4c(=O)[nH]c(-c5ccccn5)nc4s3)CC2)cc1
InChIInChI=1S/C22H22N6O2S/c1-30-16-7-5-15(6-8-16)14-27-10-12-28(13-11-27)22-24-18-20(29)25-19(26-21(18)31-22)17-4-2-3-9-23-17/h2-9H,10-14H2,1H3,(H,25,26,29)
InChIKeyITUSNUURYFMXIM-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.77
Rot. Bonds5

About 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 175891684) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID175891684
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCOc1ccc(CN2CCN(c3nc4c(=O)[nH]c(-c5ccccn5)nc4s3)CC2)cc1
InChIInChI=1S/C22H22N6O2S/c1-30-16-7-5-15(6-8-16)14-27-10-12-28(13-11-27)22-24-18-20(29)25-19(26-21(18)31-22)17-4-2-3-9-23-17/h2-9H,10-14H2,1H3,(H,25,26,29)
InChIKeyITUSNUURYFMXIM-UHFFFAOYSA-N
XLogP2.77
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 175891684) is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is COc1ccc(CN2CCN(c3nc4c(=O)[nH]c(-c5ccccn5)nc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is ITUSNUURYFMXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-30-16-7-5-15(6-8-16)14-27-10-12-28(13-11-27)22-24-18-20(29)25-19(26-21(18)31-22)17-4-2-3-9-23-17/h2-9H,10-14H2,1H3,(H,25,26,29).
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 434.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-5-pyridin-2-yl-6H-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 175891684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).