4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C18H21ClN6 — CID 42667794

IUPAC4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NC3CCCCC3)nc(-c3ccccc3Cl)c2c1N
InChIInChI=1S/C18H21ClN6/c1-25-16(20)14-15(12-9-5-6-10-13(12)19)22-18(23-17(14)24-25)21-11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8,20H2,1H3,(H,21,23,24)
InChIKeyRAKKMTVCKXGPHH-UHFFFAOYSA-N
MW356.86 g/mol
LogP4.01
Rot. Bonds3

About 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667794) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667794
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCn1nc2nc(NC3CCCCC3)nc(-c3ccccc3Cl)c2c1N
InChIInChI=1S/C18H21ClN6/c1-25-16(20)14-15(12-9-5-6-10-13(12)19)22-18(23-17(14)24-25)21-11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8,20H2,1H3,(H,21,23,24)
InChIKeyRAKKMTVCKXGPHH-UHFFFAOYSA-N
XLogP4.01
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667794) is 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is Cn1nc2nc(NC3CCCCC3)nc(-c3ccccc3Cl)c2c1N.
What is the InChIKey of 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is RAKKMTVCKXGPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-25-16(20)14-15(12-9-5-6-10-13(12)19)22-18(23-17(14)24-25)21-11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8,20H2,1H3,(H,21,23,24).
What are the key properties of 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 356.86 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-N-cyclohexyl-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).