4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

C23H22FN7OS — CID 50993862

IUPAC4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc4nc(N)nc(-c5ccc(F)cc5)c4s3)CC2)c1
InChIInChI=1S/C23H22FN7OS/c1-14-3-2-4-17(13-14)26-22(32)30-9-11-31(12-10-30)23-29-20-19(33-23)18(27-21(25)28-20)15-5-7-16(24)8-6-15/h2-8,13H,9-12H2,1H3,(H,26,32)(H2,25,27,28)
InChIKeyXJYDJEIUJVXVBY-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.14
Rot. Bonds3

About 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 50993862) has the molecular formula C23H22FN7OS and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID50993862
Molecular FormulaC23H22FN7OS
Molecular Weight463.54 g/mol
Exact Mass463.16
IUPAC Name4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc4nc(N)nc(-c5ccc(F)cc5)c4s3)CC2)c1
InChIInChI=1S/C23H22FN7OS/c1-14-3-2-4-17(13-14)26-22(32)30-9-11-31(12-10-30)23-29-20-19(33-23)18(27-21(25)28-20)15-5-7-16(24)8-6-15/h2-8,13H,9-12H2,1H3,(H,26,32)(H2,25,27,28)
InChIKeyXJYDJEIUJVXVBY-UHFFFAOYSA-N
XLogP4.14
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 50993862) is 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3nc4nc(N)nc(-c5ccc(F)cc5)c4s3)CC2)c1.
What is the InChIKey of 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is XJYDJEIUJVXVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS/c1-14-3-2-4-17(13-14)26-22(32)30-9-11-31(12-10-30)23-29-20-19(33-23)18(27-21(25)28-20)15-5-7-16(24)8-6-15/h2-8,13H,9-12H2,1H3,(H,26,32)(H2,25,27,28).
What are the key properties of 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 50993862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).