3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

C27H23FN4O — CID 118407922

IUPAC3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4cccnc34)c(F)c2)cc1
InChIInChI=1S/C27H23FN4O/c1-18(2)20-6-4-19(5-7-20)17-33-22-8-9-23(24(28)16-22)25-26(21-10-13-29-14-11-21)31-32-15-3-12-30-27(25)32/h3-16,18H,17H2,1-2H3
InChIKeyPKEGZORQWWJHJJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP6.30
Rot. Bonds6

About 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 118407922) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID118407922
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4cccnc34)c(F)c2)cc1
InChIInChI=1S/C27H23FN4O/c1-18(2)20-6-4-19(5-7-20)17-33-22-8-9-23(24(28)16-22)25-26(21-10-13-29-14-11-21)31-32-15-3-12-30-27(25)32/h3-16,18H,17H2,1-2H3
InChIKeyPKEGZORQWWJHJJ-UHFFFAOYSA-N
XLogP6.30
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 118407922) is 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is CC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4cccnc34)c(F)c2)cc1.
What is the InChIKey of 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is PKEGZORQWWJHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-18(2)20-6-4-19(5-7-20)17-33-22-8-9-23(24(28)16-22)25-26(21-10-13-29-14-11-21)31-32-15-3-12-30-27(25)32/h3-16,18H,17H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 438.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118407922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).