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

C24H26N6O2S — CID 87813199

IUPAC2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CNC(C)(C)C(=O)O)ccn4)sc3n2)cc1
InChIInChI=1S/C24H26N6O2S/c1-15-5-7-17(8-6-15)30(4)20-10-9-18-21(29-20)33-23(27-18)28-19-13-16(11-12-25-19)14-26-24(2,3)22(31)32/h5-13,26H,14H2,1-4H3,(H,31,32)(H,25,27,28)
InChIKeyNVLAMKRQVFXGHI-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.86
Rot. Bonds8

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

2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 87813199) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid
PubChem CID87813199
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid
SMILESCc1ccc(N(C)c2ccc3nc(Nc4cc(CNC(C)(C)C(=O)O)ccn4)sc3n2)cc1
InChIInChI=1S/C24H26N6O2S/c1-15-5-7-17(8-6-15)30(4)20-10-9-18-21(29-20)33-23(27-18)28-19-13-16(11-12-25-19)14-26-24(2,3)22(31)32/h5-13,26H,14H2,1-4H3,(H,31,32)(H,25,27,28)
InChIKeyNVLAMKRQVFXGHI-UHFFFAOYSA-N
XLogP4.86
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid (CID 87813199) is 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid is Cc1ccc(N(C)c2ccc3nc(Nc4cc(CNC(C)(C)C(=O)O)ccn4)sc3n2)cc1.
What is the InChIKey of 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid?
The InChIKey is NVLAMKRQVFXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-15-5-7-17(8-6-15)30(4)20-10-9-18-21(29-20)33-23(27-18)28-19-13-16(11-12-25-19)14-26-24(2,3)22(31)32/h5-13,26H,14H2,1-4H3,(H,31,32)(H,25,27,28).
What are the key properties of 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid?
2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 462.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(N,4-dimethylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 87813199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).