6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

C20H18N6O2S — CID 72550517

IUPAC6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1ccc(C2CCCN2c2nc(Nc3ncc(C#N)s3)cc(C(=O)O)n2)cc1
InChIInChI=1S/C20H18N6O2S/c1-12-4-6-13(7-5-12)16-3-2-8-26(16)19-23-15(18(27)28)9-17(24-19)25-20-22-11-14(10-21)29-20/h4-7,9,11,16H,2-3,8H2,1H3,(H,27,28)(H,22,23,24,25)
InChIKeyXENAKVXKZBMBRG-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.90
Rot. Bonds5

About 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid

6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 72550517) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID72550517
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1ccc(C2CCCN2c2nc(Nc3ncc(C#N)s3)cc(C(=O)O)n2)cc1
InChIInChI=1S/C20H18N6O2S/c1-12-4-6-13(7-5-12)16-3-2-8-26(16)19-23-15(18(27)28)9-17(24-19)25-20-22-11-14(10-21)29-20/h4-7,9,11,16H,2-3,8H2,1H3,(H,27,28)(H,22,23,24,25)
InChIKeyXENAKVXKZBMBRG-UHFFFAOYSA-N
XLogP3.90
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid (CID 72550517) is 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is Cc1ccc(C2CCCN2c2nc(Nc3ncc(C#N)s3)cc(C(=O)O)n2)cc1.
What is the InChIKey of 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is XENAKVXKZBMBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-12-4-6-13(7-5-12)16-3-2-8-26(16)19-23-15(18(27)28)9-17(24-19)25-20-22-11-14(10-21)29-20/h4-7,9,11,16H,2-3,8H2,1H3,(H,27,28)(H,22,23,24,25).
What are the key properties of 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid?
6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 406.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyano-1,3-thiazol-2-yl)amino]-2-[2-(4-methylphenyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 72550517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).