N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

C20H18FN7O2 — CID 23381207

IUPACN'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(N)c2c(-c3ccc(C=O)o3)nn(Cc3ccccc3F)c2n1
InChIInChI=1S/C20H18FN7O2/c1-27(2)11-23-20-24-18(22)16-17(15-8-7-13(10-29)30-15)26-28(19(16)25-20)9-12-5-3-4-6-14(12)21/h3-8,10-11H,9H2,1-2H3,(H2,22,24,25)/b23-11+
InChIKeyMZRNGTQDJKXHEY-FOKLQQMPSA-N
MW407.41 g/mol
LogP2.89
Rot. Bonds6

About N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide

N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 23381207) has the molecular formula C20H18FN7O2 and a molecular weight of 407.41 g/mol. Its IUPAC name is N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
PubChem CID23381207
Molecular FormulaC20H18FN7O2
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC NameN'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(N)c2c(-c3ccc(C=O)o3)nn(Cc3ccccc3F)c2n1
InChIInChI=1S/C20H18FN7O2/c1-27(2)11-23-20-24-18(22)16-17(15-8-7-13(10-29)30-15)26-28(19(16)25-20)9-12-5-3-4-6-14(12)21/h3-8,10-11H,9H2,1-2H3,(H2,22,24,25)/b23-11+
InChIKeyMZRNGTQDJKXHEY-FOKLQQMPSA-N
XLogP2.89
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[5-[4-amino-1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-yl]methanol
CID 23381185
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295
[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride
CID 66682905
5-[3-[(2-fluorophenyl)methyl]-4-oxoquinazolin-7-yl]furan-2-carbaldehyde
CID 169333832
5-(3-fluoro-2-pyridinyl)furan-2-carbaldehyde
CID 75524954
[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid
CID 66684187
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 134313590
methyl N-[4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 66634902
3-[4,6-diamino-5-[methyl(methylsulfamoyl)amino]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 130244883
5-N-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 163681818
5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
CID 168870637
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918

Frequently Asked Questions

What is the IUPAC name of N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide (CID 23381207) is N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(N)c2c(-c3ccc(C=O)o3)nn(Cc3ccccc3F)c2n1.
What is the InChIKey of N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is MZRNGTQDJKXHEY-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H18FN7O2/c1-27(2)11-23-20-24-18(22)16-17(15-8-7-13(10-29)30-15)26-28(19(16)25-20)9-12-5-3-4-6-14(12)21/h3-8,10-11H,9H2,1-2H3,(H2,22,24,25)/b23-11+.
What are the key properties of N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide?
N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 407.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-amino-1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 23381207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).