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

C24H26N6OS — CID 87812835

IUPAC1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCC(O)C5)ccn4)sc3n2)cc1
InChIInChI=1S/C24H26N6OS/c1-16-3-5-18(6-4-16)29(2)22-8-7-20-23(28-22)32-24(26-20)27-21-13-17(9-11-25-21)14-30-12-10-19(31)15-30/h3-9,11,13,19,31H,10,12,14-15H2,1-2H3,(H,25,26,27)
InChIKeyJLPRFFMHGDKCJY-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.47
Rot. Bonds6

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

1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 87812835) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID87812835
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCC(O)C5)ccn4)sc3n2)cc1
InChIInChI=1S/C24H26N6OS/c1-16-3-5-18(6-4-16)29(2)22-8-7-20-23(28-22)32-24(26-20)27-21-13-17(9-11-25-21)14-30-12-10-19(31)15-30/h3-9,11,13,19,31H,10,12,14-15H2,1-2H3,(H,25,26,27)
InChIKeyJLPRFFMHGDKCJY-UHFFFAOYSA-N
XLogP4.47
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol (CID 87812835) is 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol is Cc1ccc(N(C)c2ccc3nc(Nc4cc(CN5CCC(O)C5)ccn4)sc3n2)cc1.
What is the InChIKey of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is JLPRFFMHGDKCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-16-3-5-18(6-4-16)29(2)22-8-7-20-23(28-22)32-24(26-20)27-21-13-17(9-11-25-21)14-30-12-10-19(31)15-30/h3-9,11,13,19,31H,10,12,14-15H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol?
1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 446.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 87812835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).