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

C26H29N7O2S — CID 24772297

IUPAC2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCN(CC(=O)O)CC5)ccn4)sc3n2)cc1
InChIInChI=1S/C26H29N7O2S/c1-18-3-5-20(6-4-18)31(2)23-8-7-21-25(30-23)36-26(28-21)29-22-15-19(9-10-27-22)16-32-11-13-33(14-12-32)17-24(34)35/h3-10,15H,11-14,16-17H2,1-2H3,(H,34,35)(H,27,28,29)
InChIKeyNRUPCJZAYJSCBO-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.11
Rot. Bonds8

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

2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 24772297) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid
PubChem CID24772297
Molecular FormulaC26H29N7O2S
Molecular Weight503.63 g/mol
Exact Mass503.21
IUPAC Name2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCN(CC(=O)O)CC5)ccn4)sc3n2)cc1
InChIInChI=1S/C26H29N7O2S/c1-18-3-5-20(6-4-18)31(2)23-8-7-21-25(30-23)36-26(28-21)29-22-15-19(9-10-27-22)16-32-11-13-33(14-12-32)17-24(34)35/h3-10,15H,11-14,16-17H2,1-2H3,(H,34,35)(H,27,28,29)
InChIKeyNRUPCJZAYJSCBO-UHFFFAOYSA-N
XLogP4.11
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 24772298
1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperidin-4-one
CID 87812634
5-N-methyl-5-N-(4-methylphenyl)-2-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine
CID 90861769
4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-1-methylpiperazin-2-one
CID 87813134
1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol
CID 87812835
1-[4-[[2-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 24772564
4-[[2-[[5-(4-fluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 24772621
2-N-[4-(aminomethyl)-2-pyridinyl]-5-N-methyl-5-N-(4-methylphenyl)-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine
CID 87812424
methyl 3-[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]propanoate
CID 87813466
2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid
CID 87813199
2-[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 24772361
2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl-methylamino]-N-hydroxypropanamide
CID 87816614

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid (CID 24772297) is 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid is Cc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCN(CC(=O)O)CC5)ccn4)sc3n2)cc1.
What is the InChIKey of 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is NRUPCJZAYJSCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-18-3-5-20(6-4-18)31(2)23-8-7-21-25(30-23)36-26(28-21)29-22-15-19(9-10-27-22)16-32-11-13-33(14-12-32)17-24(34)35/h3-10,15H,11-14,16-17H2,1-2H3,(H,34,35)(H,27,28,29).
What are the key properties of 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 503.63 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 24772297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).