3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C30H22FN5O2 — CID 134305908

IUPAC3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccccn3)nc3c(-c4ccccc4F)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C30H22FN5O2/c1-38-21-16-14-19(15-17-21)25-28(33-24-13-7-8-18-32-24)34-29-26(22-11-5-6-12-23(22)31)27(35-36(29)30(25)37)20-9-3-2-4-10-20/h2-18,35H,1H3,(H,32,33)
InChIKeyLFSVBPKKCPMJHA-UHFFFAOYSA-N
MW503.54 g/mol
LogP6.31
Rot. Bonds6

About 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134305908) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134305908
Molecular FormulaC30H22FN5O2
Molecular Weight503.54 g/mol
Exact Mass503.18
IUPAC Name3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccccn3)nc3c(-c4ccccc4F)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C30H22FN5O2/c1-38-21-16-14-19(15-17-21)25-28(33-24-13-7-8-18-32-24)34-29-26(22-11-5-6-12-23(22)31)27(35-36(29)30(25)37)20-9-3-2-4-10-20/h2-18,35H,1H3,(H,32,33)
InChIKeyLFSVBPKKCPMJHA-UHFFFAOYSA-N
XLogP6.31
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134305908) is 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccccn3)nc3c(-c4ccccc4F)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LFSVBPKKCPMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2/c1-38-21-16-14-19(15-17-21)25-28(33-24-13-7-8-18-32-24)34-29-26(22-11-5-6-12-23(22)31)27(35-36(29)30(25)37)20-9-3-2-4-10-20/h2-18,35H,1H3,(H,32,33).
What are the key properties of 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 503.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134305908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).