4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C16H19ClN6 — CID 42667793

IUPAC4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)CNc1nc(-c2ccccc2Cl)c2c(N)n(C)nc2n1
InChIInChI=1S/C16H19ClN6/c1-9(2)8-19-16-20-13(10-6-4-5-7-11(10)17)12-14(18)23(3)22-15(12)21-16/h4-7,9H,8,18H2,1-3H3,(H,19,21,22)
InChIKeyYNNAQMLDNBRDDR-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.33
Rot. Bonds4

About 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667793) has the molecular formula C16H19ClN6 and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667793
Molecular FormulaC16H19ClN6
Molecular Weight330.82 g/mol
Exact Mass330.14
IUPAC Name4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)CNc1nc(-c2ccccc2Cl)c2c(N)n(C)nc2n1
InChIInChI=1S/C16H19ClN6/c1-9(2)8-19-16-20-13(10-6-4-5-7-11(10)17)12-14(18)23(3)22-15(12)21-16/h4-7,9H,8,18H2,1-3H3,(H,19,21,22)
InChIKeyYNNAQMLDNBRDDR-UHFFFAOYSA-N
XLogP3.33
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667793) is 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)CNc1nc(-c2ccccc2Cl)c2c(N)n(C)nc2n1.
What is the InChIKey of 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is YNNAQMLDNBRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6/c1-9(2)8-19-16-20-13(10-6-4-5-7-11(10)17)12-14(18)23(3)22-15(12)21-16/h4-7,9H,8,18H2,1-3H3,(H,19,21,22).
What are the key properties of 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 330.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-methyl-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).