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

C22H18F3N7OS — CID 46916380

IUPAC4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESNc1nc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C22H18F3N7OS/c23-13-3-1-12(2-4-13)19-28-17-18(29-21(26)30-20(17)34-19)31-7-9-32(10-8-31)22(33)27-16-6-5-14(24)11-15(16)25/h1-6,11H,7-10H2,(H,27,33)(H2,26,29,30)
InChIKeyXBUNEQMOGILVTC-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.11
Rot. Bonds3

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

4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide (PubChem CID 46916380) has the molecular formula C22H18F3N7OS and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
PubChem CID46916380
Molecular FormulaC22H18F3N7OS
Molecular Weight485.50 g/mol
Exact Mass485.12
IUPAC Name4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESNc1nc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C22H18F3N7OS/c23-13-3-1-12(2-4-13)19-28-17-18(29-21(26)30-20(17)34-19)31-7-9-32(10-8-31)22(33)27-16-6-5-14(24)11-15(16)25/h1-6,11H,7-10H2,(H,27,33)(H2,26,29,30)
InChIKeyXBUNEQMOGILVTC-UHFFFAOYSA-N
XLogP4.11
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.11
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-(2,4-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide (CID 46916380) is 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)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-(2,4-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide is Nc1nc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c2nc(-c3ccc(F)cc3)sc2n1.
What is the InChIKey of 4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is XBUNEQMOGILVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7OS/c23-13-3-1-12(2-4-13)19-28-17-18(29-21(26)30-20(17)34-19)31-7-9-32(10-8-31)22(33)27-16-6-5-14(24)11-15(16)25/h1-6,11H,7-10H2,(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-(2,4-difluorophenyl)piperazine-1-carboxamide?
4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 485.50 g/mol, XLogP of 4.11, 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-(2,4-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46916380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).