4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C21H17N5O2S — CID 162757077

IUPAC4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H17N5O2S/c1-13-19(29-18(25-13)12-24-21-22-10-3-11-23-21)17-5-2-4-16(26-17)14-6-8-15(9-7-14)20(27)28/h2-11H,12H2,1H3,(H,27,28)(H,22,23,24)
InChIKeyYSFDXGCVOYRWCJ-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.28
Rot. Bonds6

About 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757077) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757077
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(CNc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H17N5O2S/c1-13-19(29-18(25-13)12-24-21-22-10-3-11-23-21)17-5-2-4-16(26-17)14-6-8-15(9-7-14)20(27)28/h2-11H,12H2,1H3,(H,27,28)(H,22,23,24)
InChIKeyYSFDXGCVOYRWCJ-UHFFFAOYSA-N
XLogP4.28
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

3-(4-Pyridin-2-yl-thiazol-2-ylamino)-benzoic acid
CID 704421
3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]benzoic acid
CID 20823956
5-Phenyl-2-(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
CID 2560413
3-((2-(2-Aminopyrimidin-4-yl)-3-methylbenzo[b]thiophen-5-yl)methyl)benzoic acid
CID 24878617
US8759366, 4-{1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]ethyl}benzoic acid
CID 67432918
5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977529
5-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977668
5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977679
(R)-5-hydroxy-5-(5-(4-methyl-6-((4-(trifluoromethyl)pyridin-2-yl)amino)pyridin-2-yl)thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977851
5-Amino-5-(5-(4-methyl-6-((4-(trifluoromethyl)pyridine-2-yl)amino)pyridine-2-yl)thiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977910
5-Hydroxy-5-[5-(4-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}pyridin-2-yl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 70977986
5-[5-[6-[(4-cyclopropyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70978003

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757077) is 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(CNc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is YSFDXGCVOYRWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-13-19(29-18(25-13)12-24-21-22-10-3-11-23-21)17-5-2-4-16(26-17)14-6-8-15(9-7-14)20(27)28/h2-11H,12H2,1H3,(H,27,28)(H,22,23,24).
What are the key properties of 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 403.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).