N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

C21H16FN5O2S — CID 11604181

IUPACN-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESCOc1cccc(-c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2)c1F
InChIInChI=1S/C21H16FN5O2S/c1-29-17-4-2-3-15(19(17)22)16-11-30-21(26-16)27-20(28)13-5-7-14(8-6-13)25-18-9-10-23-12-24-18/h2-12H,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyYCTGLFYLERVMCQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.74
Rot. Bonds6

About N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide

N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (PubChem CID 11604181) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
PubChem CID11604181
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC NameN-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide
SMILESCOc1cccc(-c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2)c1F
InChIInChI=1S/C21H16FN5O2S/c1-29-17-4-2-3-15(19(17)22)16-11-30-21(26-16)27-20(28)13-5-7-14(8-6-13)25-18-9-10-23-12-24-18/h2-12H,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyYCTGLFYLERVMCQ-UHFFFAOYSA-N
XLogP4.74
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide (CID 11604181) is N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is COc1cccc(-c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2)c1F.
What is the InChIKey of N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
The InChIKey is YCTGLFYLERVMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-29-17-4-2-3-15(19(17)22)16-11-30-21(26-16)27-20(28)13-5-7-14(8-6-13)25-18-9-10-23-12-24-18/h2-12H,1H3,(H,23,24,25)(H,26,27,28).
What are the key properties of N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide?
N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide has a molecular weight of 421.46 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-3-methoxyphenyl)-1,3-thiazol-2-yl]-4-(pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 11604181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).