4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C18H14Cl2N6 — CID 8545698

IUPAC4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(Nc3cccc(Cl)c3)nc(Nc3ccc(Cl)cc3)nc21
InChIInChI=1S/C18H14Cl2N6/c1-26-17-15(10-21-26)16(22-14-4-2-3-12(20)9-14)24-18(25-17)23-13-7-5-11(19)6-8-13/h2-10H,1H3,(H2,22,23,24,25)
InChIKeyJFOZRCGPVZFGNZ-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.16
Rot. Bonds4

About 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 8545698) has the molecular formula C18H14Cl2N6 and a molecular weight of 385.26 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID8545698
Molecular FormulaC18H14Cl2N6
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Name4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(Nc3cccc(Cl)c3)nc(Nc3ccc(Cl)cc3)nc21
InChIInChI=1S/C18H14Cl2N6/c1-26-17-15(10-21-26)16(22-14-4-2-3-12(20)9-14)24-18(25-17)23-13-7-5-11(19)6-8-13/h2-10H,1H3,(H2,22,23,24,25)
InChIKeyJFOZRCGPVZFGNZ-UHFFFAOYSA-N
XLogP5.16
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 8545698) is 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(Nc3cccc(Cl)c3)nc(Nc3ccc(Cl)cc3)nc21.
What is the InChIKey of 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JFOZRCGPVZFGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6/c1-26-17-15(10-21-26)16(22-14-4-2-3-12(20)9-14)24-18(25-17)23-13-7-5-11(19)6-8-13/h2-10H,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 385.26 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-6-N-(4-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 8545698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).