4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide

C24H21N7O2 — CID 165412579

IUPAC4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30)
InChIKeyBENMZDAJCRYRCC-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.75
Rot. Bonds6

About 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide

4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide (PubChem CID 165412579) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide
PubChem CID165412579
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30)
InChIKeyBENMZDAJCRYRCC-UHFFFAOYSA-N
XLogP3.75
TPSA137.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide (CID 165412579) is 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide is Nc1nc(-c2ccco2)c2cnn(CCc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1.
What is the InChIKey of 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide?
The InChIKey is BENMZDAJCRYRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c25-18-4-1-2-5-19(18)28-23(32)16-9-7-15(8-10-16)11-12-31-22-17(14-27-31)21(29-24(26)30-22)20-6-3-13-33-20/h1-10,13-14H,11-12,25H2,(H,28,32)(H2,26,29,30).
What are the key properties of 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide?
4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide has a molecular weight of 439.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 165412579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).