N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide

C26H26N6O2 — CID 126717934

IUPACN-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3C=CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H26N6O2/c1-34-21-10-6-5-9-20(21)26(33)28-15-17-11-13-18(14-12-17)23-22-24(27)29-16-30-25(22)32(31-23)19-7-3-2-4-8-19/h3,5-7,9-14,16,19H,2,4,8,15H2,1H3,(H,28,33)(H2,27,29,30)
InChIKeyBHIIMLQUQYIITN-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.30
Rot. Bonds6

About N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide

N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide (PubChem CID 126717934) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
PubChem CID126717934
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3C=CCCC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C26H26N6O2/c1-34-21-10-6-5-9-20(21)26(33)28-15-17-11-13-18(14-12-17)23-22-24(27)29-16-30-25(22)32(31-23)19-7-3-2-4-8-19/h3,5-7,9-14,16,19H,2,4,8,15H2,1H3,(H,28,33)(H2,27,29,30)
InChIKeyBHIIMLQUQYIITN-UHFFFAOYSA-N
XLogP4.30
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide (CID 126717934) is N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3C=CCCC3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
The InChIKey is BHIIMLQUQYIITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-34-21-10-6-5-9-20(21)26(33)28-15-17-11-13-18(14-12-17)23-22-24(27)29-16-30-25(22)32(31-23)19-7-3-2-4-8-19/h3,5-7,9-14,16,19H,2,4,8,15H2,1H3,(H,28,33)(H2,27,29,30).
What are the key properties of N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide?
N-[[4-(4-amino-1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide has a molecular weight of 454.53 g/mol, XLogP of 4.30, 6 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-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 126717934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).