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

C25H21ClN6O — CID 42668981

IUPAC6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1cccc(-c2nc(NCc3ccccc3)nc3nn(-c4ccc(Cl)cc4)c(N)c23)c1
InChIInChI=1S/C25H21ClN6O/c1-33-20-9-5-8-17(14-20)22-21-23(27)32(19-12-10-18(26)11-13-19)31-24(21)30-25(29-22)28-15-16-6-3-2-4-7-16/h2-14H,15,27H2,1H3,(H,28,30,31)
InChIKeySYDZCRJZEXGKDP-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.34
Rot. Bonds6

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

6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668981) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668981
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1cccc(-c2nc(NCc3ccccc3)nc3nn(-c4ccc(Cl)cc4)c(N)c23)c1
InChIInChI=1S/C25H21ClN6O/c1-33-20-9-5-8-17(14-20)22-21-23(27)32(19-12-10-18(26)11-13-19)31-24(21)30-25(29-22)28-15-16-6-3-2-4-7-16/h2-14H,15,27H2,1H3,(H,28,30,31)
InChIKeySYDZCRJZEXGKDP-UHFFFAOYSA-N
XLogP5.34
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668981) is 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1cccc(-c2nc(NCc3ccccc3)nc3nn(-c4ccc(Cl)cc4)c(N)c23)c1.
What is the InChIKey of 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is SYDZCRJZEXGKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-33-20-9-5-8-17(14-20)22-21-23(27)32(19-12-10-18(26)11-13-19)31-24(21)30-25(29-22)28-15-16-6-3-2-4-7-16/h2-14H,15,27H2,1H3,(H,28,30,31).
What are the key properties of 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 456.94 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-(4-chlorophenyl)-4-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).