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

C26H24F2N6O3 — CID 110194428

IUPAC1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)c(F)c5)nc34)CC2)cc1
InChIInChI=1S/C26H24F2N6O3/c1-36-17-3-5-18(6-4-17)37-15-23(35)33-10-12-34(13-11-33)25-24-22(31-26(29)32-25)9-8-21(30-24)16-2-7-19(27)20(28)14-16/h2-9,14H,10-13,15H2,1H3,(H2,29,31,32)
InChIKeyFGFBWTYIIMXFNA-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.29
Rot. Bonds6

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

1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 110194428) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID110194428
Molecular FormulaC26H24F2N6O3
Molecular Weight506.51 g/mol
Exact Mass506.19
IUPAC Name1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)c(F)c5)nc34)CC2)cc1
InChIInChI=1S/C26H24F2N6O3/c1-36-17-3-5-18(6-4-17)37-15-23(35)33-10-12-34(13-11-33)25-24-22(31-26(29)32-25)9-8-21(30-24)16-2-7-19(27)20(28)14-16/h2-9,14H,10-13,15H2,1H3,(H2,29,31,32)
InChIKeyFGFBWTYIIMXFNA-UHFFFAOYSA-N
XLogP3.29
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.29
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-(3-ethoxy-4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647922
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-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59647867
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
ethyl 4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidine-2-carboxylate
CID 25154323
1-[(3R)-4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 71031511
(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-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
1-[4-[2-amino-6-(3,4-dichlorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 68915006
2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 59647833

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 110194428) is 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(c3nc(N)nc4ccc(-c5ccc(F)c(F)c5)nc34)CC2)cc1.
What is the InChIKey of 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is FGFBWTYIIMXFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3/c1-36-17-3-5-18(6-4-17)37-15-23(35)33-10-12-34(13-11-33)25-24-22(31-26(29)32-25)9-8-21(30-24)16-2-7-19(27)20(28)14-16/h2-9,14H,10-13,15H2,1H3,(H2,29,31,32).
What are the key properties of 1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 506.51 g/mol, XLogP of 3.29, 6 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-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 110194428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).