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

C27H22FN7OS — CID 72708308

IUPACN-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(Nc2nc(CC(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H22FN7OS/c1-17-7-8-21(13-24(17)35-26-30-11-9-23(34-26)18-4-3-10-29-15-18)32-27-33-22(16-37-27)14-25(36)31-20-6-2-5-19(28)12-20/h2-13,15-16H,14H2,1H3,(H,31,36)(H,32,33)(H,30,34,35)
InChIKeyFUAXVGSPFVUIFG-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.11
Rot. Bonds8

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

N-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-4-yl]acetamide (PubChem CID 72708308) has the molecular formula C27H22FN7OS and a molecular weight of 511.59 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-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]-1,3-thiazol-4-yl]acetamide
PubChem CID72708308
Molecular FormulaC27H22FN7OS
Molecular Weight511.59 g/mol
Exact Mass511.16
IUPAC NameN-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(Nc2nc(CC(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H22FN7OS/c1-17-7-8-21(13-24(17)35-26-30-11-9-23(34-26)18-4-3-10-29-15-18)32-27-33-22(16-37-27)14-25(36)31-20-6-2-5-19(28)12-20/h2-13,15-16H,14H2,1H3,(H,31,36)(H,32,33)(H,30,34,35)
InChIKeyFUAXVGSPFVUIFG-UHFFFAOYSA-N
XLogP6.11
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Masitinib
CID 10074640
Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
6-[difluoro(pyrimidin-5-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)quinoline-8-carboxamide
CID 91886057
Masitinib Mesylate
CID 25024769
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
N-[4-[2-[(4-methyl-2-pyridinyl)amino]-4-thiazolyl]phenyl]acetamide
CID 972499
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
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

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]-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]-1,3-thiazol-4-yl]acetamide (CID 72708308) is N-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-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]-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]-1,3-thiazol-4-yl]acetamide is Cc1ccc(Nc2nc(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]-1,3-thiazol-4-yl]acetamide?
The InChIKey is FUAXVGSPFVUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7OS/c1-17-7-8-21(13-24(17)35-26-30-11-9-23(34-26)18-4-3-10-29-15-18)32-27-33-22(16-37-27)14-25(36)31-20-6-2-5-19(28)12-20/h2-13,15-16H,14H2,1H3,(H,31,36)(H,32,33)(H,30,34,35).
What are the key properties of N-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-4-yl]acetamide?
N-(3-fluorophenyl)-2-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 511.59 g/mol, XLogP of 6.11, 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-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 72708308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).