1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C25H22ClFN6O2 — CID 110194580

IUPAC1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(-c3ccccc3F)ncc2n1
InChIInChI=1S/C25H22ClFN6O2/c26-16-5-7-17(8-6-16)35-15-23(34)32-9-11-33(12-10-32)24-19-13-21(18-3-1-2-4-20(18)27)29-14-22(19)30-25(28)31-24/h1-8,13-14H,9-12,15H2,(H2,28,30,31)
InChIKeyUZWKWQTVGXURQM-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 110194580) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID110194580
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC Name1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(-c3ccccc3F)ncc2n1
InChIInChI=1S/C25H22ClFN6O2/c26-16-5-7-17(8-6-16)35-15-23(34)32-9-11-33(12-10-32)24-19-13-21(18-3-1-2-4-20(18)27)29-14-22(19)30-25(28)31-24/h1-8,13-14H,9-12,15H2,(H2,28,30,31)
InChIKeyUZWKWQTVGXURQM-UHFFFAOYSA-N
XLogP3.79
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46231786
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
1-[4-(5-amino-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 66758816
1-[4-[2-amino-6-(3-ethoxy-4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647922
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
1-[4-[2-amino-6-[4-(aminomethyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647869
4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
CID 59647883
1-[4-[2-amino-6-(4-methylthiophen-2-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647748
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397190
1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46175008
1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 110194428
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 110194580) is 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2cc(-c3ccccc3F)ncc2n1.
What is the InChIKey of 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is UZWKWQTVGXURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c26-16-5-7-17(8-6-16)35-15-23(34)32-9-11-33(12-10-32)24-19-13-21(18-3-1-2-4-20(18)27)29-14-22(19)30-25(28)31-24/h1-8,13-14H,9-12,15H2,(H2,28,30,31).
What are the key properties of 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 492.94 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 110194580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).