6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C23H26N6 — CID 17016815

IUPAC6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(NCCC(C)C)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C23H26N6/c1-16(2)13-14-24-23-27-21(26-18-11-9-17(3)10-12-18)20-15-25-29(22(20)28-23)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H2,24,26,27,28)
InChIKeyKIKGBJPOBWIWTN-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.33
Rot. Bonds7

About 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 17016815) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID17016815
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(NCCC(C)C)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C23H26N6/c1-16(2)13-14-24-23-27-21(26-18-11-9-17(3)10-12-18)20-15-25-29(22(20)28-23)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H2,24,26,27,28)
InChIKeyKIKGBJPOBWIWTN-UHFFFAOYSA-N
XLogP5.33
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 17016815) is 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(NCCC(C)C)nc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is KIKGBJPOBWIWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-16(2)13-14-24-23-27-21(26-18-11-9-17(3)10-12-18)20-15-25-29(22(20)28-23)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 386.50 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 17016815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).