1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

C24H21ClFN7O2 — CID 110194588

IUPAC1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3ccc(Cl)cc3)cnc2n1
InChIInChI=1S/C24H21ClFN7O2/c25-16-3-1-15(2-4-16)19-13-28-22-21(29-19)23(31-24(27)30-22)33-11-9-32(10-12-33)20(34)14-35-18-7-5-17(26)6-8-18/h1-8,13H,9-12,14H2,(H2,27,28,30,31)
InChIKeyZMPJQTGMNJMQQW-UHFFFAOYSA-N
MW493.93 g/mol
LogP3.19
Rot. Bonds5

About 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 110194588) has the molecular formula C24H21ClFN7O2 and a molecular weight of 493.93 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID110194588
Molecular FormulaC24H21ClFN7O2
Molecular Weight493.93 g/mol
Exact Mass493.14
IUPAC Name1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3ccc(Cl)cc3)cnc2n1
InChIInChI=1S/C24H21ClFN7O2/c25-16-3-1-15(2-4-16)19-13-28-22-21(29-19)23(31-24(27)30-22)33-11-9-32(10-12-33)20(34)14-35-18-7-5-17(26)6-8-18/h1-8,13H,9-12,14H2,(H2,27,28,30,31)
InChIKeyZMPJQTGMNJMQQW-UHFFFAOYSA-N
XLogP3.19
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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
ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
CID 25154323
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
1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46916759
1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942784
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46231786
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
(1-carbamoylcycloprop-2-en-1-yl) 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
CID 91474324
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-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 110194588) is 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3ccc(Cl)cc3)cnc2n1.
What is the InChIKey of 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is ZMPJQTGMNJMQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN7O2/c25-16-3-1-15(2-4-16)19-13-28-22-21(29-19)23(31-24(27)30-22)33-11-9-32(10-12-33)20(34)14-35-18-7-5-17(26)6-8-18/h1-8,13H,9-12,14H2,(H2,27,28,30,31).
What are the key properties of 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 493.93 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 110194588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).