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

C21H22FN5O3S — CID 67257023

IUPAC5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCNC(=O)CC4)s3)c2)ncc1F
InChIInChI=1S/C21H22FN5O3S/c1-12-7-13(9-14(8-12)26-20-25-10-15(22)18(27-20)30-2)16-11-24-19(31-16)21(29)4-3-17(28)23-6-5-21/h7-11,29H,3-6H2,1-2H3,(H,23,28)(H,25,26,27)
InChIKeyDDTDIKGREOOQQE-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.29
Rot. Bonds5

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

5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one (PubChem CID 67257023) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one.

Molecular Properties

Compound Name5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one
PubChem CID67257023
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCNC(=O)CC4)s3)c2)ncc1F
InChIInChI=1S/C21H22FN5O3S/c1-12-7-13(9-14(8-12)26-20-25-10-15(22)18(27-20)30-2)16-11-24-19(31-16)21(29)4-3-17(28)23-6-5-21/h7-11,29H,3-6H2,1-2H3,(H,23,28)(H,25,26,27)
InChIKeyDDTDIKGREOOQQE-UHFFFAOYSA-N
XLogP3.29
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one?
The IUPAC name of 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one (CID 67257023) is 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one.
What is the SMILES notation for 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one?
The canonical SMILES for 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one is COc1nc(Nc2cc(C)cc(-c3cnc(C4(O)CCNC(=O)CC4)s3)c2)ncc1F.
What is the InChIKey of 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one?
The InChIKey is DDTDIKGREOOQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-12-7-13(9-14(8-12)26-20-25-10-15(22)18(27-20)30-2)16-11-24-19(31-16)21(29)4-3-17(28)23-6-5-21/h7-11,29H,3-6H2,1-2H3,(H,23,28)(H,25,26,27).
What are the key properties of 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one?
5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one has a molecular weight of 443.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-5-hydroxyazepan-2-one is sourced from PubChem (CID 67257023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).