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

C18H21N5O — CID 71975881

IUPAC4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(CCCOC2CCN(c3ncnc4[nH]ncc34)C2)cc1
InChIInChI=1S/C18H21N5O/c1-2-5-14(6-3-1)7-4-10-24-15-8-9-23(12-15)18-16-11-21-22-17(16)19-13-20-18/h1-3,5-6,11,13,15H,4,7-10,12H2,(H,19,20,21,22)
InChIKeyWRMKXHLHOJFTAN-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.58
Rot. Bonds6

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

4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 71975881) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID71975881
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESc1ccc(CCCOC2CCN(c3ncnc4[nH]ncc34)C2)cc1
InChIInChI=1S/C18H21N5O/c1-2-5-14(6-3-1)7-4-10-24-15-8-9-23(12-15)18-16-11-21-22-17(16)19-13-20-18/h1-3,5-6,11,13,15H,4,7-10,12H2,(H,19,20,21,22)
InChIKeyWRMKXHLHOJFTAN-UHFFFAOYSA-N
XLogP2.58
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (CID 71975881) is 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is c1ccc(CCCOC2CCN(c3ncnc4[nH]ncc34)C2)cc1.
What is the InChIKey of 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is WRMKXHLHOJFTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-5-14(6-3-1)7-4-10-24-15-8-9-23(12-15)18-16-11-21-22-17(16)19-13-20-18/h1-3,5-6,11,13,15H,4,7-10,12H2,(H,19,20,21,22).
What are the key properties of 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 323.40 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 71975881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).