N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide

C13H14ClN7O — CID 70331980

IUPACN'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide
SMILESCc1ccc(C(N)=Nc2nc(N)nc3c2cnn3CCCl)o1
InChIInChI=1S/C13H14ClN7O/c1-7-2-3-9(22-7)10(15)18-11-8-6-17-21(5-4-14)12(8)20-13(16)19-11/h2-3,6H,4-5H2,1H3,(H4,15,16,18,19,20)
InChIKeyIUQRDUZFDGAIFX-UHFFFAOYSA-N
MW319.76 g/mol
LogP1.59
Rot. Bonds4

About N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide

N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide (PubChem CID 70331980) has the molecular formula C13H14ClN7O and a molecular weight of 319.76 g/mol. Its IUPAC name is N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide.

Molecular Properties

Compound NameN'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide
PubChem CID70331980
Molecular FormulaC13H14ClN7O
Molecular Weight319.76 g/mol
Exact Mass319.09
IUPAC NameN'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide
SMILESCc1ccc(C(N)=Nc2nc(N)nc3c2cnn3CCCl)o1
InChIInChI=1S/C13H14ClN7O/c1-7-2-3-9(22-7)10(15)18-11-8-6-17-21(5-4-14)12(8)20-13(16)19-11/h2-3,6H,4-5H2,1H3,(H4,15,16,18,19,20)
InChIKeyIUQRDUZFDGAIFX-UHFFFAOYSA-N
XLogP1.59
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide?
The IUPAC name of N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide (CID 70331980) is N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide.
What is the SMILES notation for N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide?
The canonical SMILES for N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide is Cc1ccc(C(N)=Nc2nc(N)nc3c2cnn3CCCl)o1.
What is the InChIKey of N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide?
The InChIKey is IUQRDUZFDGAIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7O/c1-7-2-3-9(22-7)10(15)18-11-8-6-17-21(5-4-14)12(8)20-13(16)19-11/h2-3,6H,4-5H2,1H3,(H4,15,16,18,19,20).
What are the key properties of N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide?
N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide has a molecular weight of 319.76 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide is sourced from PubChem (CID 70331980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).