tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine

C76H91BrF3N23O10 — CID 159505078

About tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine

tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine (PubChem CID 159505078) has the molecular formula C76H91BrF3N23O10 and a molecular weight of 1623.61 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine
• PubChem CID: 159505078
• Molecular Formula: C76H91BrF3N23O10
• Molecular Weight: 1623.61 g/mol
• Exact Mass: 1621.65
• IUPAC Name: tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine
• SMILES: CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(-n4ccc(F)n4)c3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(Br)c3)c2=O)CC1.Fc1ccn[nH]1.N[C@@H]1CCCC[C@H]1N.O=c1c2cnn(-c3cccc(-n4ccc(F)n4)c3)c2ncn1CC1(O)CCNCC1
• InChI: InChI=1S/C25H28FN7O4.C22H26BrN5O4.C20H20FN7O2.C6H14N2.C3H3FN2/c1-24(2,3)37-23(35)30-11-8-25(36,9-12-30)15-31-16-27-21-19(22(31)34)14-28-33(21)18-6-4-5-17(13-18)32-10-7-20(26)29-32;1-21(2,3)32-20(30)26-9-7-22(31,8-10-26)13-27-14-24-18-17(19(27)29)12-25-28(18)16-6-4-5-15(23)11-16;21-17-4-9-27(25-17)14-2-1-3-15(10-14)28-18-16(11-24-28)19(29)26(13-23-18)12-20(30)5-7-22-8-6-20;7-5-3-1-2-4-6(5)8;4-3-1-2-5-6-3/h4-7,10,13-14,16,36H,8-9,11-12,15H2,1-3H3;4-6,11-12,14,31H,7-10,13H2,1-3H3;1-4,9-11,13,22,30H,5-8,12H2;5-6H,1-4,7-8H2;1-2H,(H,5,6)/t;;;5-,6-;/m...1./s1
• InChIKey: LZWONENIHYIZJA-GUWCEBCKSA-N
• XLogP: 7.56
• TPSA: 406.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1623.61
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine?

The IUPAC name of tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine (CID 159505078) is tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine.

What is the SMILES notation for tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine?

The canonical SMILES for tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(-n4ccc(F)n4)c3)c2=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(Br)c3)c2=O)CC1.Fc1ccn[nH]1.N[C@@H]1CCCC[C@H]1N.O=c1c2cnn(-c3cccc(-n4ccc(F)n4)c3)c2ncn1CC1(O)CCNCC1.

What is the InChIKey of tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine?

The InChIKey is LZWONENIHYIZJA-GUWCEBCKSA-N. The full InChI is InChI=1S/C25H28FN7O4.C22H26BrN5O4.C20H20FN7O2.C6H14N2.C3H3FN2/c1-24(2,3)37-23(35)30-11-8-25(36,9-12-30)15-31-16-27-21-19(22(31)34)14-28-33(21)18-6-4-5-17(13-18)32-10-7-20(26)29-32;1-21(2,3)32-20(30)26-9-7-22(31,8-10-26)13-27-14-24-18-17(19(27)29)12-25-28(18)16-6-4-5-15(23)11-16;21-17-4-9-27(25-17)14-2-1-3-15(10-14)28-18-16(11-24-28)19(29)26(13-23-18)12-20(30)5-7-22-8-6-20;7-5-3-1-2-4-6(5)8;4-3-1-2-5-6-3/h4-7,10,13-14,16,36H,8-9,11-12,15H2,1-3H3;4-6,11-12,14,31H,7-10,13H2,1-3H3;1-4,9-11,13,22,30H,5-8,12H2;5-6H,1-4,7-8H2;1-2H,(H,5,6)/t;;;5-,6-;/m...1./s1.

What are the key properties of tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine?

tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine has a molecular weight of 1623.61 g/mol, XLogP of 7.56, 11 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-(3-bromophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-[[1-[3-(3-fluoropyrazol-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate;5-fluoro-1H-pyrazole;1-[3-(3-fluoropyrazol-1-yl)phenyl]-5-[(4-hydroxypiperidin-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-one;trans-(1R,2R)-cyclohexane-1,2-diamine is sourced from PubChem (CID 159505078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).