1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C24H17Cl2N5O — CID 41427946

IUPAC1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)cc1Cl
InChIInChI=1S/C24H17Cl2N5O/c1-15-2-7-18(12-22(15)26)31-24-21(13-29-31)23(27-14-28-24)30-17-5-10-20(11-6-17)32-19-8-3-16(25)4-9-19/h2-14H,1H3,(H,27,28,30)
InChIKeyKCLWTNVKFGPXLS-UHFFFAOYSA-N
MW462.34 g/mol
LogP6.97
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 41427946) has the molecular formula C24H17Cl2N5O and a molecular weight of 462.34 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID41427946
Molecular FormulaC24H17Cl2N5O
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Name1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)cc1Cl
InChIInChI=1S/C24H17Cl2N5O/c1-15-2-7-18(12-22(15)26)31-24-21(13-29-31)23(27-14-28-24)30-17-5-10-20(11-6-17)32-19-8-3-16(25)4-9-19/h2-14H,1H3,(H,27,28,30)
InChIKeyKCLWTNVKFGPXLS-UHFFFAOYSA-N
XLogP6.97
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 41427946) is 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(Nc4ccc(Oc5ccc(Cl)cc5)cc4)ncnc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KCLWTNVKFGPXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5O/c1-15-2-7-18(12-22(15)26)31-24-21(13-29-31)23(27-14-28-24)30-17-5-10-20(11-6-17)32-19-8-3-16(25)4-9-19/h2-14H,1H3,(H,27,28,30).
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 462.34 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-[4-(4-chlorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 41427946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).