4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one

C21H22FN5O2S — CID 122573987

IUPAC4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)c1nc(-c2ccc(F)cc2)nc2sc(C(=O)N3CCNC(=O)C3(C)C)nc12
InChIInChI=1S/C21H22FN5O2S/c1-11(2)14-15-17(26-16(24-14)12-5-7-13(22)8-6-12)30-18(25-15)19(28)27-10-9-23-20(29)21(27,3)4/h5-8,11H,9-10H2,1-4H3,(H,23,29)
InChIKeyVFEYWZRQMCNTGR-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.37
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one

4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122573987) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID122573987
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)c1nc(-c2ccc(F)cc2)nc2sc(C(=O)N3CCNC(=O)C3(C)C)nc12
InChIInChI=1S/C21H22FN5O2S/c1-11(2)14-15-17(26-16(24-14)12-5-7-13(22)8-6-12)30-18(25-15)19(28)27-10-9-23-20(29)21(27,3)4/h5-8,11H,9-10H2,1-4H3,(H,23,29)
InChIKeyVFEYWZRQMCNTGR-UHFFFAOYSA-N
XLogP3.37
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122573987) is 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one is CC(C)c1nc(-c2ccc(F)cc2)nc2sc(C(=O)N3CCNC(=O)C3(C)C)nc12.
What is the InChIKey of 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is VFEYWZRQMCNTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-11(2)14-15-17(26-16(24-14)12-5-7-13(22)8-6-12)30-18(25-15)19(28)27-10-9-23-20(29)21(27,3)4/h5-8,11H,9-10H2,1-4H3,(H,23,29).
What are the key properties of 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 427.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-7-propan-2-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122573987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).