5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C30H22FN5O2 — CID 134305911

IUPAC5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cccc(F)n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C30H22FN5O2/c1-38-22-17-15-20(16-18-22)26-28(33-24-14-8-13-23(31)32-24)34-29-25(19-9-4-2-5-10-19)27(35-36(29)30(26)37)21-11-6-3-7-12-21/h2-18,35H,1H3,(H,32,33)
InChIKeyMSNWODXJVWZBFT-UHFFFAOYSA-N
MW503.54 g/mol
LogP6.31
Rot. Bonds6

About 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134305911) has the molecular formula C30H22FN5O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134305911
Molecular FormulaC30H22FN5O2
Molecular Weight503.54 g/mol
Exact Mass503.18
IUPAC Name5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cccc(F)n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C30H22FN5O2/c1-38-22-17-15-20(16-18-22)26-28(33-24-14-8-13-23(31)32-24)34-29-25(19-9-4-2-5-10-19)27(35-36(29)30(26)37)21-11-6-3-7-12-21/h2-18,35H,1H3,(H,32,33)
InChIKeyMSNWODXJVWZBFT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134305911) is 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3cccc(F)n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MSNWODXJVWZBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O2/c1-38-22-17-15-20(16-18-22)26-28(33-24-14-8-13-23(31)32-24)34-29-25(19-9-4-2-5-10-19)27(35-36(29)30(26)37)21-11-6-3-7-12-21/h2-18,35H,1H3,(H,32,33).
What are the key properties of 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-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 5-[(6-fluoro-2-pyridinyl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134305911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).