4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide

C18H18FN5OS — CID 53233900

IUPAC4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide
SMILESCC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc([18F])cc3)n2)ncn1
InChIInChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)/i19-1
InChIKeyWIVGIKIKQHUFOD-AWDFDDCISA-N
MW370.44 g/mol
LogP3.84
Rot. Bonds5

About 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide

4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide (PubChem CID 53233900) has the molecular formula C18H18FN5OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide.

Molecular Properties

Compound Name4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide
PubChem CID53233900
Molecular FormulaC18H18FN5OS
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide
SMILESCC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc([18F])cc3)n2)ncn1
InChIInChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)/i19-1
InChIKeyWIVGIKIKQHUFOD-AWDFDDCISA-N
XLogP3.84
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?
The IUPAC name of 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide (CID 53233900) is 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide.
What is the SMILES notation for 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?
The canonical SMILES for 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide is CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc([18F])cc3)n2)ncn1.
What is the InChIKey of 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?
The InChIKey is WIVGIKIKQHUFOD-AWDFDDCISA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)/i19-1.
What are the key properties of 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide?
4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide has a molecular weight of 370.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(18F)fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl](18F)benzamide is sourced from PubChem (CID 53233900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).