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

C21H22N8O2S — CID 87945585

IUPAC2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5)nc4s3)c2)CC1
InChIInChI=1S/C21H22N8O2S/c1-31-13-19(30)29-8-6-28(7-9-29)15-4-5-22-18(10-15)27-21-26-17-3-2-16(25-20(17)32-21)14-11-23-24-12-14/h2-5,10-12H,6-9,13H2,1H3,(H,23,24)(H,22,26,27)
InChIKeyGCIMTEMSIIURSF-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.52
Rot. Bonds6

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

2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 87945585) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
PubChem CID87945585
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
SMILESCOCC(=O)N1CCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5)nc4s3)c2)CC1
InChIInChI=1S/C21H22N8O2S/c1-31-13-19(30)29-8-6-28(7-9-29)15-4-5-22-18(10-15)27-21-26-17-3-2-16(25-20(17)32-21)14-11-23-24-12-14/h2-5,10-12H,6-9,13H2,1H3,(H,23,24)(H,22,26,27)
InChIKeyGCIMTEMSIIURSF-UHFFFAOYSA-N
XLogP2.52
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone (CID 87945585) is 2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5)nc4s3)c2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is GCIMTEMSIIURSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-31-13-19(30)29-8-6-28(7-9-29)15-4-5-22-18(10-15)27-21-26-17-3-2-16(25-20(17)32-21)14-11-23-24-12-14/h2-5,10-12H,6-9,13H2,1H3,(H,23,24)(H,22,26,27).
What are the key properties of 2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone?
2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 450.53 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[2-[[5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 87945585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).