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

C22H22N6O2S — CID 24772491

IUPAC2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid
SMILESCc1ccc(N(C)c2ccc3nc(Nc4ccc(CNCC(=O)O)cn4)sc3n2)cc1
InChIInChI=1S/C22H22N6O2S/c1-14-3-6-16(7-4-14)28(2)19-10-8-17-21(27-19)31-22(25-17)26-18-9-5-15(12-24-18)11-23-13-20(29)30/h3-10,12,23H,11,13H2,1-2H3,(H,29,30)(H,24,25,26)
InChIKeyXRKKBSSFFKWUTF-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.08
Rot. Bonds8

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

2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid (PubChem CID 24772491) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid
PubChem CID24772491
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid
SMILESCc1ccc(N(C)c2ccc3nc(Nc4ccc(CNCC(=O)O)cn4)sc3n2)cc1
InChIInChI=1S/C22H22N6O2S/c1-14-3-6-16(7-4-14)28(2)19-10-8-17-21(27-19)31-22(25-17)26-18-9-5-15(12-24-18)11-23-13-20(29)30/h3-10,12,23H,11,13H2,1-2H3,(H,29,30)(H,24,25,26)
InChIKeyXRKKBSSFFKWUTF-UHFFFAOYSA-N
XLogP4.08
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid with MolForge

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Related Compounds

1-[(3S)-3-[[4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 56925241
(S)-1-(3-((4-(Piperidin-1-ylmethyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (10)
CID 56942439
(S)-1-(3-((4-((Dimethylamino)methyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (11)
CID 124201738
N-[5-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]-2-pyridinyl]acetamide
CID 45482753
4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-(p-tolyl)piperazine-1-carboxamide
CID 46916382
US9670204, 42 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)aceticacid
CID 90421072
cyclohexyl N-[5-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-methyl-3-pyridinyl]carbamate
CID 134203940
(S)-1-(3-((4-(Morpholinomethyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)propan-1-one (15)
CID 56941722
1-((S)-3-((4-((((R)-3,3-Dimethylbutan-2-yl)amino)methyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (13)
CID 56942442
2-[4-(2-Pyridyl)piperazine-1-yl]-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5n)
CID 73443009
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 1496836
1-Ethyl-3-[6-(3-pyridyl)-5-(tetrahydropyran-4-ylamino)thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713299

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]methylamino]acetic acid?
The IUPAC name of 2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid (CID 24772491) is 2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid?
The canonical SMILES for 2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid is Cc1ccc(N(C)c2ccc3nc(Nc4ccc(CNCC(=O)O)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]methylamino]acetic acid?
The InChIKey is XRKKBSSFFKWUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14-3-6-16(7-4-14)28(2)19-10-8-17-21(27-19)31-22(25-17)26-18-9-5-15(12-24-18)11-23-13-20(29)30/h3-10,12,23H,11,13H2,1-2H3,(H,29,30)(H,24,25,26).
What are the key properties of 2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid?
2-[[6-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-3-pyridinyl]methylamino]acetic acid has a molecular weight of 434.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 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]methylamino]acetic acid is sourced from PubChem (CID 24772491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).