4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

C14H13BrN6O — CID 166246123

IUPAC4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESBrc1cncc(OC2CCN(c3ncnc4[nH]ncc34)C2)c1
InChIInChI=1S/C14H13BrN6O/c15-9-3-11(5-16-4-9)22-10-1-2-21(7-10)14-12-6-19-20-13(12)17-8-18-14/h3-6,8,10H,1-2,7H2,(H,17,18,19,20)
InChIKeyVKGRYMFDNVLFPO-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.17
Rot. Bonds3

About 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 166246123) has the molecular formula C14H13BrN6O and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID166246123
Molecular FormulaC14H13BrN6O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC Name4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESBrc1cncc(OC2CCN(c3ncnc4[nH]ncc34)C2)c1
InChIInChI=1S/C14H13BrN6O/c15-9-3-11(5-16-4-9)22-10-1-2-21(7-10)14-12-6-19-20-13(12)17-8-18-14/h3-6,8,10H,1-2,7H2,(H,17,18,19,20)
InChIKeyVKGRYMFDNVLFPO-UHFFFAOYSA-N
XLogP2.17
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (CID 166246123) is 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is Brc1cncc(OC2CCN(c3ncnc4[nH]ncc34)C2)c1.
What is the InChIKey of 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is VKGRYMFDNVLFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O/c15-9-3-11(5-16-4-9)22-10-1-2-21(7-10)14-12-6-19-20-13(12)17-8-18-14/h3-6,8,10H,1-2,7H2,(H,17,18,19,20).
What are the key properties of 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 361.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-bromo-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 166246123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).