1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride

C64H86BrClN20O6 — CID 159667874

About 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride

1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride (PubChem CID 159667874) has the molecular formula C64H86BrClN20O6 and a molecular weight of 1346.88 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride
• PubChem CID: 159667874
• Molecular Formula: C64H86BrClN20O6
• Molecular Weight: 1346.88 g/mol
• Exact Mass: 1344.59
• IUPAC Name: 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride
• SMILES: CN1CCN(c2cn[nH]c2)CC1.CN1CCN(c2cnn(-c3ccc(-n4ncc5c(=O)n(CC6(O)CCN(C(=O)C7CC7)CC6)cnc54)cc3)c2)CC1.Cl.N[C@@H]1CCCC[C@H]1N.O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)CC1
• InChI: InChI=1S/C29H35N9O3.C21H22BrN5O3.C8H14N4.C6H14N2.ClH/c1-33-12-14-34(15-13-33)24-16-31-37(18-24)22-4-6-23(7-5-22)38-26-25(17-32-38)28(40)36(20-30-26)19-29(41)8-10-35(11-9-29)27(39)21-2-3-21;22-15-3-5-16(6-4-15)27-18-17(11-24-27)20(29)26(13-23-18)12-21(30)7-9-25(10-8-21)19(28)14-1-2-14;1-11-2-4-12(5-3-11)8-6-9-10-7-8;7-5-3-1-2-4-6(5)8;/h4-7,16-18,20-21,41H,2-3,8-15,19H2,1H3;3-6,11,13-14,30H,1-2,7-10,12H2;6-7H,2-5H2,1H3,(H,9,10);5-6H,1-4,7-8H2;1H/t;;;5-,6-;/m...1./s1
• InChIKey: NFAZPRZKHZMGQU-GUWCEBCKSA-N
• XLogP: 4.19
• TPSA: 298.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.88
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride?

The IUPAC name of 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride (CID 159667874) is 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride.

What is the SMILES notation for 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride?

The canonical SMILES for 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride is CN1CCN(c2cn[nH]c2)CC1.CN1CCN(c2cnn(-c3ccc(-n4ncc5c(=O)n(CC6(O)CCN(C(=O)C7CC7)CC6)cnc54)cc3)c2)CC1.Cl.N[C@@H]1CCCC[C@H]1N.O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)CC1.

What is the InChIKey of 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride?

The InChIKey is NFAZPRZKHZMGQU-GUWCEBCKSA-N. The full InChI is InChI=1S/C29H35N9O3.C21H22BrN5O3.C8H14N4.C6H14N2.ClH/c1-33-12-14-34(15-13-33)24-16-31-37(18-24)22-4-6-23(7-5-22)38-26-25(17-32-38)28(40)36(20-30-26)19-29(41)8-10-35(11-9-29)27(39)21-2-3-21;22-15-3-5-16(6-4-15)27-18-17(11-24-27)20(29)26(13-23-18)12-21(30)7-9-25(10-8-21)19(28)14-1-2-14;1-11-2-4-12(5-3-11)8-6-9-10-7-8;7-5-3-1-2-4-6(5)8;/h4-7,16-18,20-21,41H,2-3,8-15,19H2,1H3;3-6,11,13-14,30H,1-2,7-10,12H2;6-7H,2-5H2,1H3,(H,9,10);5-6H,1-4,7-8H2;1H/t;;;5-,6-;/m...1./s1.

What are the key properties of 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride?

1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride has a molecular weight of 1346.88 g/mol, XLogP of 4.19, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one;5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one;1-methyl-4-(1H-pyrazol-4-yl)piperazine;trans-(1R,2R)-cyclohexane-1,2-diamine;hydrochloride is sourced from PubChem (CID 159667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).