methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate

C18H15N5O3 — CID 22015530

IUPACmethyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIInChI=1S/C18H15N5O3/c1-25-17(24)12-5-2-4-11(8-12)10-23-16-13(9-20-23)15(21-18(19)22-16)14-6-3-7-26-14/h2-9H,10H2,1H3,(H2,19,21,22)
InChIKeyHNZVEECDIWXELW-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.50
Rot. Bonds4

About methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate

methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate (PubChem CID 22015530) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate
PubChem CID22015530
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Namemethyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1
InChIInChI=1S/C18H15N5O3/c1-25-17(24)12-5-2-4-11(8-12)10-23-16-13(9-20-23)15(21-18(19)22-16)14-6-3-7-26-14/h2-9H,10H2,1H3,(H2,19,21,22)
InChIKeyHNZVEECDIWXELW-UHFFFAOYSA-N
XLogP2.50
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate (CID 22015530) is methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)c1.
What is the InChIKey of methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate?
The InChIKey is HNZVEECDIWXELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-25-17(24)12-5-2-4-11(8-12)10-23-16-13(9-20-23)15(21-18(19)22-16)14-6-3-7-26-14/h2-9H,10H2,1H3,(H2,19,21,22).
What are the key properties of methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate?
methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate has a molecular weight of 349.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 22015530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).