tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C89H106F10N24O13 — CID 158197663

About tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 158197663) has the molecular formula C89H106F10N24O13 and a molecular weight of 1909.96 g/mol. Its IUPAC name is tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 158197663
• Molecular Formula: C89H106F10N24O13
• Molecular Weight: 1909.96 g/mol
• Exact Mass: 1908.82
• IUPAC Name: tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4cccc(C(F)(F)F)c4)nc32)C1.CCC(Cc1nc2c(cnn2C2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]1)C(F)(F)F.COc1ccc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1F.O=c1[nH]c(CCCC(F)(F)F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cn2cccn2)nc2c1cnn2C1CCOCC1
• InChI: InChI=1S/C23H26F3N5O3.C20H28F3N5O3.C18H19FN4O3.C14H17F3N4O2.C14H16N6O2/c1-22(2,3)34-21(33)30-9-5-8-16(13-30)31-19-17(12-27-31)20(32)29-18(28-19)11-14-6-4-7-15(10-14)23(24,25)26;1-5-12(20(21,22)23)9-15-25-16-14(17(29)26-15)10-24-28(16)13-7-6-8-27(11-13)18(30)31-19(2,3)4;1-25-15-3-2-11(8-14(15)19)9-16-21-17-13(18(24)22-16)10-20-23(17)12-4-6-26-7-5-12;15-14(16,17)5-1-2-11-19-12-10(13(22)20-11)8-18-21(12)9-3-6-23-7-4-9;21-14-11-8-16-20(10-2-6-22-7-3-10)13(11)17-12(18-14)9-19-5-1-4-15-19/h4,6-7,10,12,16H,5,8-9,11,13H2,1-3H3,(H,28,29,32);10,12-13H,5-9,11H2,1-4H3,(H,25,26,29);2-3,8,10,12H,4-7,9H2,1H3,(H,21,22,24);8-9H,1-7H2,(H,19,20,22);1,4-5,8,10H,2-3,6-7,9H2,(H,17,18,21)
• InChIKey: GANNWYHWXWPGCB-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 431.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.96
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 158197663) is tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4cccc(C(F)(F)F)c4)nc32)C1.CCC(Cc1nc2c(cnn2C2CCCN(C(=O)OC(C)(C)C)C2)c(=O)[nH]1)C(F)(F)F.COc1ccc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1F.O=c1[nH]c(CCCC(F)(F)F)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cn2cccn2)nc2c1cnn2C1CCOCC1.

What is the InChIKey of tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is GANNWYHWXWPGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3.C20H28F3N5O3.C18H19FN4O3.C14H17F3N4O2.C14H16N6O2/c1-22(2,3)34-21(33)30-9-5-8-16(13-30)31-19-17(12-27-31)20(32)29-18(28-19)11-14-6-4-7-15(10-14)23(24,25)26;1-5-12(20(21,22)23)9-15-25-16-14(17(29)26-15)10-24-28(16)13-7-6-8-27(11-13)18(30)31-19(2,3)4;1-25-15-3-2-11(8-14(15)19)9-16-21-17-13(18(24)22-16)10-20-23(17)12-4-6-26-7-5-12;15-14(16,17)5-1-2-11-19-12-10(13(22)20-11)8-18-21(12)9-3-6-23-7-4-9;21-14-11-8-16-20(10-2-6-22-7-3-10)13(11)17-12(18-14)9-19-5-1-4-15-19/h4,6-7,10,12,16H,5,8-9,11,13H2,1-3H3,(H,28,29,32);10,12-13H,5-9,11H2,1-4H3,(H,25,26,29);2-3,8,10,12H,4-7,9H2,1H3,(H,21,22,24);8-9H,1-7H2,(H,19,20,22);1,4-5,8,10H,2-3,6-7,9H2,(H,17,18,21).

What are the key properties of tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1909.96 g/mol, XLogP of 13.41, 18 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-oxo-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(pyrazol-1-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 158197663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).