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

C16H19ClN6 — CID 8545974

IUPAC4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCN(CC)c1nc(Nc2ccc(Cl)cc2)c2cnn(C)c2n1
InChIInChI=1S/C16H19ClN6/c1-4-23(5-2)16-20-14(13-10-18-22(3)15(13)21-16)19-12-8-6-11(17)7-9-12/h6-10H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyJCBGKTRYRXVDBK-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.61
Rot. Bonds5

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

4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 8545974) has the molecular formula C16H19ClN6 and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID8545974
Molecular FormulaC16H19ClN6
Molecular Weight330.82 g/mol
Exact Mass330.14
IUPAC Name4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCN(CC)c1nc(Nc2ccc(Cl)cc2)c2cnn(C)c2n1
InChIInChI=1S/C16H19ClN6/c1-4-23(5-2)16-20-14(13-10-18-22(3)15(13)21-16)19-12-8-6-11(17)7-9-12/h6-10H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyJCBGKTRYRXVDBK-UHFFFAOYSA-N
XLogP3.61
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 8545974) is 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CCN(CC)c1nc(Nc2ccc(Cl)cc2)c2cnn(C)c2n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JCBGKTRYRXVDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6/c1-4-23(5-2)16-20-14(13-10-18-22(3)15(13)21-16)19-12-8-6-11(17)7-9-12/h6-10H,4-5H2,1-3H3,(H,19,20,21).
What are the key properties of 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 330.82 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-6-N,6-N-diethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 8545974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).