N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide

C24H25N5O — CID 1489751

IUPACN-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(C)cc2)nn3C(C)(C)C)cc1
InChIInChI=1S/C24H25N5O/c1-15-6-10-17(11-7-15)20-19-21(27-23(30)18-12-8-16(2)9-13-18)25-14-26-22(19)29(28-20)24(3,4)5/h6-14H,1-5H3,(H,25,26,27,30)
InChIKeyGPVBQHONCAOQHC-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.12
Rot. Bonds3

About N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide

N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 1489751) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide
PubChem CID1489751
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC NameN-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(C)cc2)nn3C(C)(C)C)cc1
InChIInChI=1S/C24H25N5O/c1-15-6-10-17(11-7-15)20-19-21(27-23(30)18-12-8-16(2)9-13-18)25-14-26-22(19)29(28-20)24(3,4)5/h6-14H,1-5H3,(H,25,26,27,30)
InChIKeyGPVBQHONCAOQHC-UHFFFAOYSA-N
XLogP5.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide?
The IUPAC name of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide (CID 1489751) is N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ncnc3c2c(-c2ccc(C)cc2)nn3C(C)(C)C)cc1.
What is the InChIKey of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide?
The InChIKey is GPVBQHONCAOQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-15-6-10-17(11-7-15)20-19-21(27-23(30)18-12-8-16(2)9-13-18)25-14-26-22(19)29(28-20)24(3,4)5/h6-14H,1-5H3,(H,25,26,27,30).
What are the key properties of N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide?
N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 399.50 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 1489751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).