2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone

C26H29N7OS — CID 89358736

IUPAC2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(N(C)c2ccc3nc(Nc4ccc(CC(=O)N5CCN(C)CC5)cn4)sc3n2)cc1
InChIInChI=1S/C26H29N7OS/c1-18-4-7-20(8-5-18)32(3)23-11-9-21-25(30-23)35-26(28-21)29-22-10-6-19(17-27-22)16-24(34)33-14-12-31(2)13-15-33/h4-11,17H,12-16H2,1-3H3,(H,27,28,29)
InChIKeyMBYSUEDMTSAQPH-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.22
Rot. Bonds6

About 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 89358736) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID89358736
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(N(C)c2ccc3nc(Nc4ccc(CC(=O)N5CCN(C)CC5)cn4)sc3n2)cc1
InChIInChI=1S/C26H29N7OS/c1-18-4-7-20(8-5-18)32(3)23-11-9-21-25(30-23)35-26(28-21)29-22-10-6-19(17-27-22)16-24(34)33-14-12-31(2)13-15-33/h4-11,17H,12-16H2,1-3H3,(H,27,28,29)
InChIKeyMBYSUEDMTSAQPH-UHFFFAOYSA-N
XLogP4.22
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 89358736) is 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccc(N(C)c2ccc3nc(Nc4ccc(CC(=O)N5CCN(C)CC5)cn4)sc3n2)cc1.
What is the InChIKey of 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MBYSUEDMTSAQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-18-4-7-20(8-5-18)32(3)23-11-9-21-25(30-23)35-26(28-21)29-22-10-6-19(17-27-22)16-24(34)33-14-12-31(2)13-15-33/h4-11,17H,12-16H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 487.63 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 89358736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).