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

C26H22ClN7O2 — CID 59647883

IUPAC4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cc1
InChIInChI=1S/C26H22ClN7O2/c27-19-5-7-20(8-6-19)36-16-23(35)33-11-13-34(14-12-33)25-24-22(31-26(29)32-25)10-9-21(30-24)18-3-1-17(15-28)2-4-18/h1-10H,11-14,16H2,(H2,29,31,32)
InChIKeyNKZVCPYUYKWHOA-UHFFFAOYSA-N
MW499.96 g/mol
LogP3.53
Rot. Bonds5

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

4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 59647883) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID59647883
Molecular FormulaC26H22ClN7O2
Molecular Weight499.96 g/mol
Exact Mass499.15
IUPAC Name4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cc1
InChIInChI=1S/C26H22ClN7O2/c27-19-5-7-20(8-6-19)36-16-23(35)33-11-13-34(14-12-33)25-24-22(31-26(29)32-25)10-9-21(30-24)18-3-1-17(15-28)2-4-18/h1-10H,11-14,16H2,(H2,29,31,32)
InChIKeyNKZVCPYUYKWHOA-UHFFFAOYSA-N
XLogP3.53
TPSA121.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.96
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[2-amino-6-[4-(aminomethyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647869
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-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 110194428
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-(4-methylthiophen-2-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647748
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
(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-[(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-[4-(5-amino-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 66758816
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283771
1-[4-[2-amino-8-(4-methylphenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942784

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile (CID 59647883) is 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cc1.
What is the InChIKey of 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is NKZVCPYUYKWHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c27-19-5-7-20(8-6-19)36-16-23(35)33-11-13-34(14-12-33)25-24-22(31-26(29)32-25)10-9-21(30-24)18-3-1-17(15-28)2-4-18/h1-10H,11-14,16H2,(H2,29,31,32).
What are the key properties of 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile?
4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 499.96 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrido[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 59647883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).