4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C17H19FN6O2 — CID 134164070

IUPAC4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOCc1ccc(NC(=O)c2nn(C(C)CF)c3ncnc(N)c23)cc1
InChIInChI=1S/C17H19FN6O2/c1-10(7-18)24-16-13(15(19)20-9-21-16)14(23-24)17(25)22-12-5-3-11(4-6-12)8-26-2/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H2,19,20,21)
InChIKeyVKZJFTFRXQQJOC-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.34
Rot. Bonds6

About 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 134164070) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID134164070
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCOCc1ccc(NC(=O)c2nn(C(C)CF)c3ncnc(N)c23)cc1
InChIInChI=1S/C17H19FN6O2/c1-10(7-18)24-16-13(15(19)20-9-21-16)14(23-24)17(25)22-12-5-3-11(4-6-12)8-26-2/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H2,19,20,21)
InChIKeyVKZJFTFRXQQJOC-UHFFFAOYSA-N
XLogP2.34
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 134164070) is 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is COCc1ccc(NC(=O)c2nn(C(C)CF)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is VKZJFTFRXQQJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O2/c1-10(7-18)24-16-13(15(19)20-9-21-16)14(23-24)17(25)22-12-5-3-11(4-6-12)8-26-2/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H2,19,20,21).
What are the key properties of 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-fluoropropan-2-yl)-N-[4-(methoxymethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 134164070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).