benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde

C121H134Cl7N39O15 — CID 161391827

About benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde

benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde (PubChem CID 161391827) has the molecular formula C121H134Cl7N39O15 and a molecular weight of 2622.83 g/mol. Its IUPAC name is benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde
• PubChem CID: 161391827
• Molecular Formula: C121H134Cl7N39O15
• Molecular Weight: 2622.83 g/mol
• Exact Mass: 2617.87
• IUPAC Name: benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde
• SMILES: CN1CCN(C(=O)Cl)CC1.NN=C1CCN(C(=O)OCc2ccccc2)CC1.Nc1ncc(-c2nc(Cl)nc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cn1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl
• InChI: InChI=1S/C26H29N9O3.C22H21ClN8O2.C18H17Cl2N5O2.C18H23N9O.C13H17N3O2.C13H15NO3.C6H11ClN2O.C5HCl3N2O/c27-24-28-14-19(15-29-24)22-21-16-30-35(23(21)32-25(31-22)33-10-12-37-13-11-33)20-6-8-34(9-7-20)26(36)38-17-18-4-2-1-3-5-18;23-20-28-18(15-10-25-21(24)26-11-15)17-12-27-31(19(17)29-20)16-6-8-30(9-7-16)22(32)33-13-14-4-2-1-3-5-14;19-15-14-10-21-25(16(14)23-17(20)22-15)13-6-8-24(9-7-13)18(26)27-11-12-4-2-1-3-5-12;19-17-21-9-12(10-22-17)15-14-11-23-27(13-1-3-20-4-2-13)16(14)25-18(24-15)26-5-7-28-8-6-26;14-15-12-6-8-16(9-7-12)13(17)18-10-11-4-2-1-3-5-11;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;1-8-2-4-9(5-3-8)6(7)10;6-3-2(1-11)4(7)10-5(8)9-3/h1-5,14-16,20H,6-13,17H2,(H2,27,28,29);1-5,10-12,16H,6-9,13H2,(H2,24,25,26);1-5,10,13H,6-9,11H2;9-11,13,20H,1-8H2,(H2,19,21,22);1-5H,6-10,14H2;1-5H,6-10H2;2-5H2,1H3;1H
• InChIKey: VTBYFFFYKJLOIP-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 636.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 48
• Rotatable Bonds: 20
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2622.83
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde?

The IUPAC name of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde (CID 161391827) is benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde.

What is the SMILES notation for benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde?

The canonical SMILES for benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde is CN1CCN(C(=O)Cl)CC1.NN=C1CCN(C(=O)OCc2ccccc2)CC1.Nc1ncc(-c2nc(Cl)nc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)OCc3ccccc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cn1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl.

What is the InChIKey of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde?

The InChIKey is VTBYFFFYKJLOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3.C22H21ClN8O2.C18H17Cl2N5O2.C18H23N9O.C13H17N3O2.C13H15NO3.C6H11ClN2O.C5HCl3N2O/c27-24-28-14-19(15-29-24)22-21-16-30-35(23(21)32-25(31-22)33-10-12-37-13-11-33)20-6-8-34(9-7-20)26(36)38-17-18-4-2-1-3-5-18;23-20-28-18(15-10-25-21(24)26-11-15)17-12-27-31(19(17)29-20)16-6-8-30(9-7-16)22(32)33-13-14-4-2-1-3-5-14;19-15-14-10-21-25(16(14)23-17(20)22-15)13-6-8-24(9-7-13)18(26)27-11-12-4-2-1-3-5-12;19-17-21-9-12(10-22-17)15-14-11-23-27(13-1-3-20-4-2-13)16(14)25-18(24-15)26-5-7-28-8-6-26;14-15-12-6-8-16(9-7-12)13(17)18-10-11-4-2-1-3-5-11;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;1-8-2-4-9(5-3-8)6(7)10;6-3-2(1-11)4(7)10-5(8)9-3/h1-5,14-16,20H,6-13,17H2,(H2,27,28,29);1-5,10-12,16H,6-9,13H2,(H2,24,25,26);1-5,10,13H,6-9,11H2;9-11,13,20H,1-8H2,(H2,19,21,22);1-5H,6-10,14H2;1-5H,6-10H2;2-5H2,1H3;1H.

What are the key properties of benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde?

benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde has a molecular weight of 2622.83 g/mol, XLogP of 17.47, 20 rotatable bonds, 5 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 161391827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).