6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H26N8 — CID 155414227

IUPAC6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCN(C)c1ccc(Nc2nc(NCC(N)c3ccccc3)nc3c2cnn3C)cc1
InChIInChI=1S/C22H26N8/c1-29(2)17-11-9-16(10-12-17)26-20-18-13-25-30(3)21(18)28-22(27-20)24-14-19(23)15-7-5-4-6-8-15/h4-13,19H,14,23H2,1-3H3,(H2,24,26,27,28)
InChIKeyHPBZJLKCTZUYKS-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.28
Rot. Bonds7

About 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414227) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414227
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCN(C)c1ccc(Nc2nc(NCC(N)c3ccccc3)nc3c2cnn3C)cc1
InChIInChI=1S/C22H26N8/c1-29(2)17-11-9-16(10-12-17)26-20-18-13-25-30(3)21(18)28-22(27-20)24-14-19(23)15-7-5-4-6-8-15/h4-13,19H,14,23H2,1-3H3,(H2,24,26,27,28)
InChIKeyHPBZJLKCTZUYKS-UHFFFAOYSA-N
XLogP3.28
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414227) is 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CN(C)c1ccc(Nc2nc(NCC(N)c3ccccc3)nc3c2cnn3C)cc1.
What is the InChIKey of 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is HPBZJLKCTZUYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-29(2)17-11-9-16(10-12-17)26-20-18-13-25-30(3)21(18)28-22(27-20)24-14-19(23)15-7-5-4-6-8-15/h4-13,19H,14,23H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 402.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).