N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide

C27H32N6O2 — CID 56603211

IUPACN-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)CCCOCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H32N6O2/c1-19-11-13-21(14-12-19)24-23-25(28)30-18-31-26(23)33(32-24)27(2,3)17-29-22(34)10-7-15-35-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H,29,34)(H2,28,30,31)
InChIKeyUXMBMJVUPBRGTK-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.23
Rot. Bonds10

About N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide

N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide (PubChem CID 56603211) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide
PubChem CID56603211
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC NameN-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide
SMILESCc1ccc(-c2nn(C(C)(C)CNC(=O)CCCOCc3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H32N6O2/c1-19-11-13-21(14-12-19)24-23-25(28)30-18-31-26(23)33(32-24)27(2,3)17-29-22(34)10-7-15-35-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H,29,34)(H2,28,30,31)
InChIKeyUXMBMJVUPBRGTK-UHFFFAOYSA-N
XLogP4.23
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide?
The IUPAC name of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide (CID 56603211) is N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide.
What is the SMILES notation for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide?
The canonical SMILES for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide is Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCOCc3ccccc3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide?
The InChIKey is UXMBMJVUPBRGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-19-11-13-21(14-12-19)24-23-25(28)30-18-31-26(23)33(32-24)27(2,3)17-29-22(34)10-7-15-35-16-20-8-5-4-6-9-20/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H,29,34)(H2,28,30,31).
What are the key properties of N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide?
N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide has a molecular weight of 472.59 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-phenylmethoxybutanamide is sourced from PubChem (CID 56603211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).