1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine

C24H17Cl2N5O — CID 10600115

IUPAC1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine
SMILESClc1cccc(Nc2nn(Cc3ccccc3)c3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C24H17Cl2N5O/c25-17-8-4-10-19(12-17)29-22-21-23(31(30-22)14-16-6-2-1-3-7-16)27-15-28-24(21)32-20-11-5-9-18(26)13-20/h1-13,15H,14H2,(H,29,30)
InChIKeyQJGGFMQHPAITLD-UHFFFAOYSA-N
MW462.34 g/mol
LogP6.72
Rot. Bonds6

About 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine

1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine (PubChem CID 10600115) has the molecular formula C24H17Cl2N5O and a molecular weight of 462.34 g/mol. Its IUPAC name is 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine
PubChem CID10600115
Molecular FormulaC24H17Cl2N5O
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine
SMILESClc1cccc(Nc2nn(Cc3ccccc3)c3ncnc(Oc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C24H17Cl2N5O/c25-17-8-4-10-19(12-17)29-22-21-23(31(30-22)14-16-6-2-1-3-7-16)27-15-28-24(21)32-20-11-5-9-18(26)13-20/h1-13,15H,14H2,(H,29,30)
InChIKeyQJGGFMQHPAITLD-UHFFFAOYSA-N
XLogP6.72
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol
CID 57224684
1-benzyl-N-(3-chlorophenyl)-5-methoxyindazol-3-amine
CID 69189312
N-(3-chlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22532545
9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
CID 10834181
4-N-(3-chlorophenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543686
1-benzyl-3-(3-chloroanilino)pyrazol-4-ol
CID 57138760
N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 57203375
3-anilino-1-benzyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135439535
3-[(4-methylphenyl)methyl]-N-(3-phenylmethoxyphenyl)triazolo[4,5-d]pyrimidin-7-amine
CID 158528573
3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
7-benzyl-N-[2-(3-chlorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118960854
6-(3-chlorophenoxy)-5-ethyl-N-propylpyrimidin-4-amine
CID 80869356

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine?
The IUPAC name of 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine (CID 10600115) is 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine.
What is the SMILES notation for 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine?
The canonical SMILES for 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine is Clc1cccc(Nc2nn(Cc3ccccc3)c3ncnc(Oc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine?
The InChIKey is QJGGFMQHPAITLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O/c25-17-8-4-10-19(12-17)29-22-21-23(31(30-22)14-16-6-2-1-3-7-16)27-15-28-24(21)32-20-11-5-9-18(26)13-20/h1-13,15H,14H2,(H,29,30).
What are the key properties of 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine?
1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine has a molecular weight of 462.34 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine is sourced from PubChem (CID 10600115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).