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

C23H22FN7OS — CID 46916474

IUPAC4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)c1
InChIInChI=1S/C23H22FN7OS/c1-14-3-2-4-17(13-14)26-23(32)31-11-9-30(10-12-31)19-18-21(29-22(25)28-19)33-20(27-18)15-5-7-16(24)8-6-15/h2-8,13H,9-12H2,1H3,(H,26,32)(H2,25,28,29)
InChIKeyVOZLTVHYIVPTSW-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.14
Rot. Bonds3

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

4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 46916474) has the molecular formula C23H22FN7OS and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID46916474
Molecular FormulaC23H22FN7OS
Molecular Weight463.54 g/mol
Exact Mass463.16
IUPAC Name4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)c1
InChIInChI=1S/C23H22FN7OS/c1-14-3-2-4-17(13-14)26-23(32)31-11-9-30(10-12-31)19-18-21(29-22(25)28-19)33-20(27-18)15-5-7-16(24)8-6-15/h2-8,13H,9-12H2,1H3,(H,26,32)(H2,25,28,29)
InChIKeyVOZLTVHYIVPTSW-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-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 46916474) is 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)c1.
What is the InChIKey of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is VOZLTVHYIVPTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS/c1-14-3-2-4-17(13-14)26-23(32)31-11-9-30(10-12-31)19-18-21(29-22(25)28-19)33-20(27-18)15-5-7-16(24)8-6-15/h2-8,13H,9-12H2,1H3,(H,26,32)(H2,25,28,29).
What are the key properties of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-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-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46916474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).