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

C18H20N6O2S — CID 141280184

IUPAC4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(-c3ccc[nH]3)cc(C3CCNCC3)n2)sc1C(=O)O
InChIInChI=1S/C18H20N6O2S/c1-10-15(16(25)26)27-18(21-10)24-17-22-13(11-4-7-19-8-5-11)9-14(23-17)12-3-2-6-20-12/h2-3,6,9,11,19-20H,4-5,7-8H2,1H3,(H,25,26)(H,21,22,23,24)
InChIKeyBAMYDXYKHGGBPP-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.15
Rot. Bonds5

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

4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 141280184) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID141280184
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(-c3ccc[nH]3)cc(C3CCNCC3)n2)sc1C(=O)O
InChIInChI=1S/C18H20N6O2S/c1-10-15(16(25)26)27-18(21-10)24-17-22-13(11-4-7-19-8-5-11)9-14(23-17)12-3-2-6-20-12/h2-3,6,9,11,19-20H,4-5,7-8H2,1H3,(H,25,26)(H,21,22,23,24)
InChIKeyBAMYDXYKHGGBPP-UHFFFAOYSA-N
XLogP3.15
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 141280184) is 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2nc(-c3ccc[nH]3)cc(C3CCNCC3)n2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BAMYDXYKHGGBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-10-15(16(25)26)27-18(21-10)24-17-22-13(11-4-7-19-8-5-11)9-14(23-17)12-3-2-6-20-12/h2-3,6,9,11,19-20H,4-5,7-8H2,1H3,(H,25,26)(H,21,22,23,24).
What are the key properties of 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 384.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 141280184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).