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

C29H27FN6O3 — CID 72593929

IUPACN'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCCCOc1ccccc1-c1nc(N=CN(C)C)c2c(-c3ccc(C=O)o3)nn(Cc3ccccc3F)c2n1
InChIInChI=1S/C29H27FN6O3/c1-4-15-38-23-12-8-6-10-21(23)27-32-28(31-18-35(2)3)25-26(24-14-13-20(17-37)39-24)34-36(29(25)33-27)16-19-9-5-7-11-22(19)30/h5-14,17-18H,4,15-16H2,1-3H3
InChIKeyLXSUNSPLIXNIDI-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.76
Rot. Bonds10

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

N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 72593929) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID72593929
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC NameN'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCCCOc1ccccc1-c1nc(N=CN(C)C)c2c(-c3ccc(C=O)o3)nn(Cc3ccccc3F)c2n1
InChIInChI=1S/C29H27FN6O3/c1-4-15-38-23-12-8-6-10-21(23)27-32-28(31-18-35(2)3)25-26(24-14-13-20(17-37)39-24)34-36(29(25)33-27)16-19-9-5-7-11-22(19)30/h5-14,17-18H,4,15-16H2,1-3H3
InChIKeyLXSUNSPLIXNIDI-UHFFFAOYSA-N
XLogP5.76
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 72593929) is N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[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-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CCCOc1ccccc1-c1nc(N=CN(C)C)c2c(-c3ccc(C=O)o3)nn(Cc3ccccc3F)c2n1.
What is the InChIKey of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is LXSUNSPLIXNIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-4-15-38-23-12-8-6-10-21(23)27-32-28(31-18-35(2)3)25-26(24-14-13-20(17-37)39-24)34-36(29(25)33-27)16-19-9-5-7-11-22(19)30/h5-14,17-18H,4,15-16H2,1-3H3.
What are the key properties of N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 526.57 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2-fluorophenyl)methyl]-3-(5-formylfuran-2-yl)-6-(2-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 72593929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).