N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide

C25H25N7O — CID 160864718

IUPACN-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3C=CC(N)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H25N7O/c1-15-4-2-3-5-20(15)25(33)28-13-16-6-8-17(9-7-16)22-21-23(27)29-14-30-24(21)32(31-22)19-11-10-18(26)12-19/h2-11,14,18-19H,12-13,26H2,1H3,(H,28,33)(H2,27,29,30)
InChIKeyBZHSDBDMSAAXGP-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.14
Rot. Bonds5

About N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide

N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide (PubChem CID 160864718) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
PubChem CID160864718
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC NameN-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3C=CC(N)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H25N7O/c1-15-4-2-3-5-20(15)25(33)28-13-16-6-8-17(9-7-16)22-21-23(27)29-14-30-24(21)32(31-22)19-11-10-18(26)12-19/h2-11,14,18-19H,12-13,26H2,1H3,(H,28,33)(H2,27,29,30)
InChIKeyBZHSDBDMSAAXGP-UHFFFAOYSA-N
XLogP3.14
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methylbenzamide;N-[[4-[4-amino-1-(4-hydroxy-2-bicyclo[3.1.0]hexanyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide;N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 160919151
N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118291
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
CID 147791738
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
N-[[6-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-pyridinyl]methyl]-2-methylbenzamide
CID 157350956
N-[[4-[4-amino-1-[1-(2,3-dihydroxypropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118297
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide
CID 126717922
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 126718114
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide (CID 160864718) is N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3C=CC(N)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
The InChIKey is BZHSDBDMSAAXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-15-4-2-3-5-20(15)25(33)28-13-16-6-8-17(9-7-16)22-21-23(27)29-14-30-24(21)32(31-22)19-11-10-18(26)12-19/h2-11,14,18-19H,12-13,26H2,1H3,(H,28,33)(H2,27,29,30).
What are the key properties of N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide?
N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(4-aminocyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 160864718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).