N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine

C14H17FN8O — CID 166675739

IUPACN-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCCn1cc(Nc2nc(O[C@H]3CNC[C@H]3F)c3cn[nH]c3n2)cn1
InChIInChI=1S/C14H17FN8O/c1-2-23-7-8(3-18-23)19-14-20-12-9(4-17-22-12)13(21-14)24-11-6-16-5-10(11)15/h3-4,7,10-11,16H,2,5-6H2,1H3,(H2,17,19,20,21,22)/t10-,11+/m1/s1
InChIKeyYIBURMOWZMODBY-MNOVXSKESA-N
MW332.34 g/mol
LogP1.00
Rot. Bonds5

About N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine

N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 166675739) has the molecular formula C14H17FN8O and a molecular weight of 332.34 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID166675739
Molecular FormulaC14H17FN8O
Molecular Weight332.34 g/mol
Exact Mass332.15
IUPAC NameN-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCCn1cc(Nc2nc(O[C@H]3CNC[C@H]3F)c3cn[nH]c3n2)cn1
InChIInChI=1S/C14H17FN8O/c1-2-23-7-8(3-18-23)19-14-20-12-9(4-17-22-12)13(21-14)24-11-6-16-5-10(11)15/h3-4,7,10-11,16H,2,5-6H2,1H3,(H2,17,19,20,21,22)/t10-,11+/m1/s1
InChIKeyYIBURMOWZMODBY-MNOVXSKESA-N
XLogP1.00
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine (CID 166675739) is N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine is CCn1cc(Nc2nc(O[C@H]3CNC[C@H]3F)c3cn[nH]c3n2)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is YIBURMOWZMODBY-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17FN8O/c1-2-23-7-8(3-18-23)19-14-20-12-9(4-17-22-12)13(21-14)24-11-6-16-5-10(11)15/h3-4,7,10-11,16H,2,5-6H2,1H3,(H2,17,19,20,21,22)/t10-,11+/m1/s1.
What are the key properties of N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine?
N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 332.34 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-4-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-1H-pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 166675739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).