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

C23H19FN8OS — CID 46916338

IUPAC4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C23H19FN8OS/c24-16-5-3-15(4-6-16)20-28-18-19(29-22(26)30-21(18)34-20)31-9-11-32(12-10-31)23(33)27-17-7-1-14(13-25)2-8-17/h1-8H,9-12H2,(H,27,33)(H2,26,29,30)
InChIKeyDNZSAWLKQKHUFZ-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.70
Rot. Bonds3

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

4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 46916338) has the molecular formula C23H19FN8OS and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
PubChem CID46916338
Molecular FormulaC23H19FN8OS
Molecular Weight474.53 g/mol
Exact Mass474.14
IUPAC Name4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C23H19FN8OS/c24-16-5-3-15(4-6-16)20-28-18-19(29-22(26)30-21(18)34-20)31-9-11-32(12-10-31)23(33)27-17-7-1-14(13-25)2-8-17/h1-8H,9-12H2,(H,27,33)(H2,26,29,30)
InChIKeyDNZSAWLKQKHUFZ-UHFFFAOYSA-N
XLogP3.70
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(4-cyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 46916338) is 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)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-(4-cyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is N#Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1.
What is the InChIKey of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
The InChIKey is DNZSAWLKQKHUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8OS/c24-16-5-3-15(4-6-16)20-28-18-19(29-22(26)30-21(18)34-20)31-9-11-32(12-10-31)23(33)27-17-7-1-14(13-25)2-8-17/h1-8H,9-12H2,(H,27,33)(H2,26,29,30).
What are the key properties of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?
4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 474.53 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46916338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).