3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide

C20H21FN6O3S — CID 67430456

IUPAC3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCN(C(N)=O)C4)s3)c2)ncc1F
InChIInChI=1S/C20H21FN6O3S/c1-11-5-12(7-13(6-11)25-19-24-8-14(21)16(26-19)30-2)15-9-23-17(31-15)20(29)3-4-27(10-20)18(22)28/h5-9,29H,3-4,10H2,1-2H3,(H2,22,28)(H,24,25,26)
InChIKeyZIONNKCIXSJSHC-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.77
Rot. Bonds5

About 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide

3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 67430456) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID67430456
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCN(C(N)=O)C4)s3)c2)ncc1F
InChIInChI=1S/C20H21FN6O3S/c1-11-5-12(7-13(6-11)25-19-24-8-14(21)16(26-19)30-2)15-9-23-17(31-15)20(29)3-4-27(10-20)18(22)28/h5-9,29H,3-4,10H2,1-2H3,(H2,22,28)(H,24,25,26)
InChIKeyZIONNKCIXSJSHC-UHFFFAOYSA-N
XLogP2.77
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 67430456) is 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide is COc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCN(C(N)=O)C4)s3)c2)ncc1F.
What is the InChIKey of 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is ZIONNKCIXSJSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-11-5-12(7-13(6-11)25-19-24-8-14(21)16(26-19)30-2)15-9-23-17(31-15)20(29)3-4-27(10-20)18(22)28/h5-9,29H,3-4,10H2,1-2H3,(H2,22,28)(H,24,25,26).
What are the key properties of 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 67430456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).