N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide

C28H24FN7OS — CID 139215778

IUPACN-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(Nc2nc(C)c(CC(=O)Nc3cccc(F)c3)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H24FN7OS/c1-17-8-9-22(14-24(17)36-27-31-12-10-23(35-27)19-5-4-11-30-16-19)34-28-32-18(2)25(38-28)15-26(37)33-21-7-3-6-20(29)13-21/h3-14,16H,15H2,1-2H3,(H,32,34)(H,33,37)(H,31,35,36)
InChIKeyBYUCUUXGGBTGGM-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.42
Rot. Bonds8

About N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide

N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide (PubChem CID 139215778) has the molecular formula C28H24FN7OS and a molecular weight of 525.61 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide
PubChem CID139215778
Molecular FormulaC28H24FN7OS
Molecular Weight525.61 g/mol
Exact Mass525.17
IUPAC NameN-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide
SMILESCc1ccc(Nc2nc(C)c(CC(=O)Nc3cccc(F)c3)s2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C28H24FN7OS/c1-17-8-9-22(14-24(17)36-27-31-12-10-23(35-27)19-5-4-11-30-16-19)34-28-32-18(2)25(38-28)15-26(37)33-21-7-3-6-20(29)13-21/h3-14,16H,15H2,1-2H3,(H,32,34)(H,33,37)(H,31,35,36)
InChIKeyBYUCUUXGGBTGGM-UHFFFAOYSA-N
XLogP6.42
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Masitinib
CID 10074640
N-{3-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-benzyl}-acetamide
CID 10361685
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
N-(4-(3,4-difluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11531618
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-(2,4-difluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11596674
N-(4-(2,3-difluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11632894
N-(4-(4-(2-(Ethylamino)-4-methylthiazol-5-yl)pyrimidin-2-ylamino)benzyl)acetamide
CID 11646645
4-(pyrimidin-4-ylamino)-N-(4-(2,3,4-trifluorophenyl)thiazol-2-yl)benzamide
CID 11654808
N-(6-(2-(2-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182424
N-(6-(2-(4-Fluorophenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182427

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide (CID 139215778) is N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide is Cc1ccc(Nc2nc(C)c(CC(=O)Nc3cccc(F)c3)s2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide?
The InChIKey is BYUCUUXGGBTGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7OS/c1-17-8-9-22(14-24(17)36-27-31-12-10-23(35-27)19-5-4-11-30-16-19)34-28-32-18(2)25(38-28)15-26(37)33-21-7-3-6-20(29)13-21/h3-14,16H,15H2,1-2H3,(H,32,34)(H,33,37)(H,31,35,36).
What are the key properties of N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-methyl-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 139215778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).