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

C26H21FN6O2 — CID 23381211

IUPACN'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(-c2ccccc2)nc2c1c(-c1ccc(C=O)o1)nn2Cc1ccccc1F
InChIInChI=1S/C26H21FN6O2/c1-32(2)16-28-25-22-23(21-13-12-19(15-34)35-21)31-33(14-18-10-6-7-11-20(18)27)26(22)30-24(29-25)17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3/b28-16+
InChIKeyUELAZFZMQJFQTM-LQKURTRISA-N
MW468.49 g/mol
LogP4.97
Rot. Bonds7

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

N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 23381211) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID23381211
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC NameN'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1nc(-c2ccccc2)nc2c1c(-c1ccc(C=O)o1)nn2Cc1ccccc1F
InChIInChI=1S/C26H21FN6O2/c1-32(2)16-28-25-22-23(21-13-12-19(15-34)35-21)31-33(14-18-10-6-7-11-20(18)27)26(22)30-24(29-25)17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3/b28-16+
InChIKeyUELAZFZMQJFQTM-LQKURTRISA-N
XLogP4.97
TPSA89.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

6-Amino-N-benzyl-4-(2-furyl)-1H-pyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 22015504
1-[(3-Chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015532
5-(2-furyl)-N-methyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1223566
[4-(3-Fluoro-benzoyl)-piperazin-1-yl]-(5-furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1164940
{4-[2-(3-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 1434724
Furan-2-yl-[4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 4327987
4-(Furan-2-yl)-1-[(3-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 9818556
A2A receptor antagonist 1
CID 9879687
4-(Furan-2-yl)-1-[(3-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 9901099
4-(Furan-2-yl)-1-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 9944894
1-[(2,6-Difluorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 9967146
4-(Furan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015485

Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 23381211) is N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1nc(-c2ccccc2)nc2c1c(-c1ccc(C=O)o1)nn2Cc1ccccc1F.
What is the InChIKey of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is UELAZFZMQJFQTM-LQKURTRISA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-32(2)16-28-25-22-23(21-13-12-19(15-34)35-21)31-33(14-18-10-6-7-11-20(18)27)26(22)30-24(29-25)17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3/b28-16+.
What are the key properties of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 468.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 23381211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).