[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone

C24H22ClFN6OS — CID 46916757

IUPAC[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESNc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H22ClFN6OS/c25-17-6-4-16(5-7-17)23(33)32-13-11-31(12-14-32)21-20-22(30-24(27)29-21)34-19(28-20)10-3-15-1-8-18(26)9-2-15/h1-2,4-9H,3,10-14H2,(H2,27,29,30)
InChIKeyKCVVYWILFYFBKX-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.21
Rot. Bonds5

About [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone

[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 46916757) has the molecular formula C24H22ClFN6OS and a molecular weight of 497.00 g/mol. Its IUPAC name is [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID46916757
Molecular FormulaC24H22ClFN6OS
Molecular Weight497.00 g/mol
Exact Mass496.12
IUPAC Name[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESNc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H22ClFN6OS/c25-17-6-4-16(5-7-17)23(33)32-13-11-31(12-14-32)21-20-22(30-24(27)29-21)34-19(28-20)10-3-15-1-8-18(26)9-2-15/h1-2,4-9H,3,10-14H2,(H2,27,29,30)
InChIKeyKCVVYWILFYFBKX-UHFFFAOYSA-N
XLogP4.21
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 66802262
4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 66759330
4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazine-1-carboxylic acid
CID 66802277
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 66758792
[4-(4-chlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 873857
tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
CID 46916848
1-[4-(5-amino-2-pyridin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 50942247
[4-(aminomethyl)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 119281929
1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 66758804
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357
2-(4-chlorophenyl)-7-piperazin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
CID 50942055

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone (CID 46916757) is [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1.
What is the InChIKey of [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is KCVVYWILFYFBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6OS/c25-17-6-4-16(5-7-17)23(33)32-13-11-31(12-14-32)21-20-22(30-24(27)29-21)34-19(28-20)10-3-15-1-8-18(26)9-2-15/h1-2,4-9H,3,10-14H2,(H2,27,29,30).
What are the key properties of [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 497.00 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 46916757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).