N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide

C24H26N6O2 — CID 126717928

IUPACN-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O2/c1-24(2,3)30-22-19(21(25)27-14-28-22)20(29-30)16-11-9-15(10-12-16)13-26-23(31)17-7-5-6-8-18(17)32-4/h5-12,14H,13H2,1-4H3,(H,26,31)(H2,25,27,28)
InChIKeyZTQVREOZSGAIKH-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.77
Rot. Bonds5

About N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide

N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide (PubChem CID 126717928) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
PubChem CID126717928
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC NameN-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H26N6O2/c1-24(2,3)30-22-19(21(25)27-14-28-22)20(29-30)16-11-9-15(10-12-16)13-26-23(31)17-7-5-6-8-18(17)32-4/h5-12,14H,13H2,1-4H3,(H,26,31)(H2,25,27,28)
InChIKeyZTQVREOZSGAIKH-UHFFFAOYSA-N
XLogP3.77
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide (CID 126717928) is N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
The InChIKey is ZTQVREOZSGAIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-24(2,3)30-22-19(21(25)27-14-28-22)20(29-30)16-11-9-15(10-12-16)13-26-23(31)17-7-5-6-8-18(17)32-4/h5-12,14H,13H2,1-4H3,(H,26,31)(H2,25,27,28).
What are the key properties of N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide has a molecular weight of 430.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 126717928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).