6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C50H48ClF4N13O6 — CID 137099655

About 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137099655) has the molecular formula C50H48ClF4N13O6 and a molecular weight of 1038.46 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137099655
• Molecular Formula: C50H48ClF4N13O6
• Molecular Weight: 1038.46 g/mol
• Exact Mass: 1037.35
• IUPAC Name: 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: C=C1CC(Cc2ncccn2)=Nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCOC1.O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCOC1
• InChI: InChI=1S/C17H15F3N4O3.C17H19N5O.C16H14ClFN4O2/c18-17(19,20)27-13-4-2-1-3-10(13)7-14-22-15-12(16(25)23-14)8-21-24(15)11-5-6-26-9-11;1-12-9-13(10-16-18-5-2-6-19-16)21-17-15(12)11-20-22(17)14-3-7-23-8-4-14;17-12-5-9(1-2-13(12)18)6-14-20-15-11(16(23)21-14)7-19-22(15)10-3-4-24-8-10/h1-4,8,11H,5-7,9H2,(H,22,23,25);2,5-6,11,14H,1,3-4,7-10H2;1-2,5,7,10H,3-4,6,8H2,(H,20,21,23)
• InChIKey: PXPJDXBRPVMYRU-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 220.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.46
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137099655) is 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C=C1CC(Cc2ncccn2)=Nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)c(Cl)c2)nc2c1cnn2C1CCOC1.O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCOC1.

What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is PXPJDXBRPVMYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3.C17H19N5O.C16H14ClFN4O2/c18-17(19,20)27-13-4-2-1-3-10(13)7-14-22-15-12(16(25)23-14)8-21-24(15)11-5-6-26-9-11;1-12-9-13(10-16-18-5-2-6-19-16)21-17-15(12)11-20-22(17)14-3-7-23-8-4-14;17-12-5-9(1-2-13(12)18)6-14-20-15-11(16(23)21-14)7-19-22(15)10-3-4-24-8-10/h1-4,8,11H,5-7,9H2,(H,22,23,25);2,5-6,11,14H,1,3-4,7-10H2;1-2,5,7,10H,3-4,6,8H2,(H,20,21,23).

What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1038.46 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-4-fluorophenyl)methyl]-1-(oxolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;4-methylidene-1-(oxan-4-yl)-6-(pyrimidin-2-ylmethyl)-5H-pyrazolo[5,4-b]pyridine;1-(oxolan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137099655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).