2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

C18H14N8O2S — CID 166035830

IUPAC2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ncc(C(=O)O)s4)n3)n2)n1
InChIInChI=1S/C18H14N8O2S/c1-10-3-2-4-11(22-10)15-19-7-5-13(24-15)23-14-6-8-20-17(25-14)26-18-21-9-12(29-18)16(27)28/h2-9H,1H3,(H,27,28)(H2,19,20,21,23,24,25,26)
InChIKeyQDLBMJWFTGWSTC-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.28
Rot. Bonds6

About 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 166035830) has the molecular formula C18H14N8O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID166035830
Molecular FormulaC18H14N8O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ncc(C(=O)O)s4)n3)n2)n1
InChIInChI=1S/C18H14N8O2S/c1-10-3-2-4-11(22-10)15-19-7-5-13(24-15)23-14-6-8-20-17(25-14)26-18-21-9-12(29-18)16(27)28/h2-9H,1H3,(H,27,28)(H2,19,20,21,23,24,25,26)
InChIKeyQDLBMJWFTGWSTC-UHFFFAOYSA-N
XLogP3.28
TPSA138.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 166035830) is 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ncc(C(=O)O)s4)n3)n2)n1.
What is the InChIKey of 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QDLBMJWFTGWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O2S/c1-10-3-2-4-11(22-10)15-19-7-5-13(24-15)23-14-6-8-20-17(25-14)26-18-21-9-12(29-18)16(27)28/h2-9H,1H3,(H,27,28)(H2,19,20,21,23,24,25,26).
What are the key properties of 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 166035830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).