2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone

C22H22N8O2S — CID 87944502

IUPAC2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2ccnc(Nc3nc4ccc(-c5cncnc5)nc4s3)c2)CC1
InChIInChI=1S/C22H22N8O2S/c1-32-13-20(31)30-8-6-29(7-9-30)16-4-5-25-19(10-16)28-22-27-18-3-2-17(26-21(18)33-22)15-11-23-14-24-12-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,27,28)
InChIKeyXGVQIVFUHOJSOY-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.58
Rot. Bonds6

About 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone

2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 87944502) has the molecular formula C22H22N8O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone
PubChem CID87944502
Molecular FormulaC22H22N8O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2ccnc(Nc3nc4ccc(-c5cncnc5)nc4s3)c2)CC1
InChIInChI=1S/C22H22N8O2S/c1-32-13-20(31)30-8-6-29(7-9-30)16-4-5-25-19(10-16)28-22-27-18-3-2-17(26-21(18)33-22)15-11-23-14-24-12-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,27,28)
InChIKeyXGVQIVFUHOJSOY-UHFFFAOYSA-N
XLogP2.58
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone (CID 87944502) is 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(c2ccnc(Nc3nc4ccc(-c5cncnc5)nc4s3)c2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is XGVQIVFUHOJSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S/c1-32-13-20(31)30-8-6-29(7-9-30)16-4-5-25-19(10-16)28-22-27-18-3-2-17(26-21(18)33-22)15-11-23-14-24-12-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,25,27,28).
What are the key properties of 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone?
2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 462.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[2-[(5-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 87944502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).