5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine

C22H20FN5O — CID 134326509

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3cccc(N4CCCC4)c3)c2n1
InChIInChI=1S/C22H20FN5O/c1-29-18-9-5-8-16(23)19(18)22-24-13-17-21(25-22)20(27-26-17)14-6-4-7-15(12-14)28-10-2-3-11-28/h4-9,12-13H,2-3,10-11H2,1H3,(H,26,27)
InChIKeyYFZMLTRJRDTQHX-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.43
Rot. Bonds4

About 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine

5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine (PubChem CID 134326509) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
PubChem CID134326509
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3cccc(N4CCCC4)c3)c2n1
InChIInChI=1S/C22H20FN5O/c1-29-18-9-5-8-16(23)19(18)22-24-13-17-21(25-22)20(27-26-17)14-6-4-7-15(12-14)28-10-2-3-11-28/h4-9,12-13H,2-3,10-11H2,1H3,(H,26,27)
InChIKeyYFZMLTRJRDTQHX-UHFFFAOYSA-N
XLogP4.43
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine (CID 134326509) is 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine is COc1cccc(F)c1-c1ncc2[nH]nc(-c3cccc(N4CCCC4)c3)c2n1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is YFZMLTRJRDTQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-29-18-9-5-8-16(23)19(18)22-24-13-17-21(25-22)20(27-26-17)14-6-4-7-15(12-14)28-10-2-3-11-28/h4-9,12-13H,2-3,10-11H2,1H3,(H,26,27).
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine?
5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 389.43 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-(3-pyrrolidin-1-ylphenyl)-1H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 134326509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).