2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile

C31H22N6O2 — CID 137297208

IUPAC2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile
SMILESCOc1ccc(-c2c(Nc3cc(C#N)ccn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C31H22N6O2/c1-39-24-14-12-22(13-15-24)27-29(34-25-18-20(19-32)16-17-33-25)35-30-26(21-8-4-2-5-9-21)28(36-37(30)31(27)38)23-10-6-3-7-11-23/h2-18,35H,1H3,(H,33,34)
InChIKeyMUCMIHAJWUYQKW-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.04
Rot. Bonds6

About 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile

2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile (PubChem CID 137297208) has the molecular formula C31H22N6O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile
PubChem CID137297208
Molecular FormulaC31H22N6O2
Molecular Weight510.56 g/mol
Exact Mass510.18
IUPAC Name2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile
SMILESCOc1ccc(-c2c(Nc3cc(C#N)ccn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C31H22N6O2/c1-39-24-14-12-22(13-15-24)27-29(34-25-18-20(19-32)16-17-33-25)35-30-26(21-8-4-2-5-9-21)28(36-37(30)31(27)38)23-10-6-3-7-11-23/h2-18,35H,1H3,(H,33,34)
InChIKeyMUCMIHAJWUYQKW-UHFFFAOYSA-N
XLogP6.04
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile (CID 137297208) is 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile is COc1ccc(-c2c(Nc3cc(C#N)ccn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile?
The InChIKey is MUCMIHAJWUYQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6O2/c1-39-24-14-12-22(13-15-24)27-29(34-25-18-20(19-32)16-17-33-25)35-30-26(21-8-4-2-5-9-21)28(36-37(30)31(27)38)23-10-6-3-7-11-23/h2-18,35H,1H3,(H,33,34).
What are the key properties of 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile?
2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile has a molecular weight of 510.56 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 137297208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).