N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide

C28H24FN7OS — CID 72708310

IUPACN-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(NCc2nc(CC(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H24FN7OS/c1-18-7-8-21(13-25(18)36-28-31-11-9-24(35-28)19-4-3-10-30-15-19)32-16-27-34-23(17-38-27)14-26(37)33-22-6-2-5-20(29)12-22/h2-13,15,17,32H,14,16H2,1H3,(H,33,37)(H,31,35,36)
InChIKeyFBFVPNARNOCLBC-UHFFFAOYSA-N
MW525.61 g/mol
LogP5.98
Rot. Bonds9

About N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 72708310) has the molecular formula C28H24FN7OS and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide
PubChem CID72708310
Molecular FormulaC28H24FN7OS
Molecular Weight525.61 g/mol
Exact Mass525.17
IUPAC NameN-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(NCc2nc(CC(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H24FN7OS/c1-18-7-8-21(13-25(18)36-28-31-11-9-24(35-28)19-4-3-10-30-15-19)32-16-27-34-23(17-38-27)14-26(37)33-22-6-2-5-20(29)12-22/h2-13,15,17,32H,14,16H2,1H3,(H,33,37)(H,31,35,36)
InChIKeyFBFVPNARNOCLBC-UHFFFAOYSA-N
XLogP5.98
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Masitinib
CID 10074640
N-{4-[2-(2-pyrimidinylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 972289
4-(pyrimidin-4-ylamino)-N-(4-(6-(trifluoromethyl)pyridin-2-yl)thiazol-2-yl)benzamide
CID 11503128
1-[4-[3-[[4-[4-Methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11575426
N-(4-(4-(2-(Ethylamino)-4-methylthiazol-5-yl)pyrimidin-2-ylamino)benzyl)acetamide
CID 11646645
N2-(2-aminophenyl)-N5-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)thiophene-2,5-dicarboxamide
CID 44572430
(2S)-3-phenyl-N-(4-pyridin-4-ylpyrimidin-2-yl)-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67497939
2-[4-(2-Pyridyl)piperazine-1-yl]-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5n)
CID 73443009
1-{[2-(methylthio)-5-pyrimidinyl]methyl}-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24792102
1-[(2-propylpyrimidin-5-yl)methyl]-N-(3-thiazol-4-ylphenyl)isonipecotamide
CID 24817517
2-amino-N-[(3-methyl-2-pyridinyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 46225677
2-[3-(4-Acetylpiperazin-1-yl)anilino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
CID 71562041

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide (CID 72708310) is N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide is Cc1ccc(NCc2nc(CC(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is FBFVPNARNOCLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7OS/c1-18-7-8-21(13-25(18)36-28-31-11-9-24(35-28)19-4-3-10-30-15-19)32-16-27-34-23(17-38-27)14-26(37)33-22-6-2-5-20(29)12-22/h2-13,15,17,32H,14,16H2,1H3,(H,33,37)(H,31,35,36).
What are the key properties of N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide?
N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[2-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 72708310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).