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

C28H25FN4O — CID 118407944

IUPAC3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C(C)C)cc4)cc3F)c2n1
InChIInChI=1S/C28H25FN4O/c1-18(2)21-6-4-20(5-7-21)17-34-23-8-9-24(25(29)16-23)26-27(22-10-13-30-14-11-22)32-33-15-12-19(3)31-28(26)33/h4-16,18H,17H2,1-3H3
InChIKeyZSXPEAURMQMBBG-UHFFFAOYSA-N
MW452.53 g/mol
LogP6.61
Rot. Bonds6

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

3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 118407944) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
PubChem CID118407944
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1ccn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C(C)C)cc4)cc3F)c2n1
InChIInChI=1S/C28H25FN4O/c1-18(2)21-6-4-20(5-7-21)17-34-23-8-9-24(25(29)16-23)26-27(22-10-13-30-14-11-22)32-33-15-12-19(3)31-28(26)33/h4-16,18H,17H2,1-3H3
InChIKeyZSXPEAURMQMBBG-UHFFFAOYSA-N
XLogP6.61
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.61
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]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine (CID 118407944) is 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is Cc1ccn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C(C)C)cc4)cc3F)c2n1.
What is the InChIKey of 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ZSXPEAURMQMBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O/c1-18(2)21-6-4-20(5-7-21)17-34-23-8-9-24(25(29)16-23)26-27(22-10-13-30-14-11-22)32-33-15-12-19(3)31-28(26)33/h4-16,18H,17H2,1-3H3.
What are the key properties of 3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine?
3-[2-fluoro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 452.53 g/mol, XLogP of 6.61, 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]-5-methyl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118407944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).