6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde

C103H138F3N29O10 — CID 158515356

About 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde

6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde (PubChem CID 158515356) has the molecular formula C103H138F3N29O10 and a molecular weight of 1999.42 g/mol. Its IUPAC name is 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158515356
• Molecular Formula: C103H138F3N29O10
• Molecular Weight: 1999.42 g/mol
• Exact Mass: 1998.11
• IUPAC Name: 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCCCN)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCCCNC(=O)OC(C)(C)C)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCNC(=O)OC(C)(C)C)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3cc(CN4CCOCC4)ccn3)c3ncnc(N)c23)cc1.O=CC(F)(F)F
• InChI: InChI=1S/C27H32N8O2.C27H39N7O3.C25H35N7O3.C22H31N7O.C2HF3O/c1-18-4-6-20(7-5-18)23-22-24(28)31-17-32-25(22)35(33-23)27(2,3)16-30-26(36)21-14-19(8-9-29-21)15-34-10-12-37-13-11-34;1-18-11-13-19(14-12-18)22-21-23(28)31-17-32-24(21)34(33-22)27(5,6)16-30-20(35)10-8-7-9-15-29-25(36)37-26(2,3)4;1-16-9-11-17(12-10-16)20-19-21(26)29-15-30-22(19)32(31-20)25(5,6)14-28-18(33)8-7-13-27-23(34)35-24(2,3)4;1-15-8-10-16(11-9-15)19-18-20(24)26-14-27-21(18)29(28-19)22(2,3)13-25-17(30)7-5-4-6-12-23;3-2(4,5)1-6/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,30,36)(H2,28,31,32);11-14,17H,7-10,15-16H2,1-6H3,(H,29,36)(H,30,35)(H2,28,31,32);9-12,15H,7-8,13-14H2,1-6H3,(H,27,34)(H,28,33)(H2,26,29,30);8-11,14H,4-7,12-13,23H2,1-3H3,(H,25,30)(H2,24,26,27);1H
• InChIKey: HLOFIQLPTGUUCD-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 539.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.42
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde (CID 158515356) is 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde is Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCCCN)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCCCNC(=O)OC(C)(C)C)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)CCCNC(=O)OC(C)(C)C)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3cc(CN4CCOCC4)ccn3)c3ncnc(N)c23)cc1.O=CC(F)(F)F.

What is the InChIKey of 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde?

The InChIKey is HLOFIQLPTGUUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2.C27H39N7O3.C25H35N7O3.C22H31N7O.C2HF3O/c1-18-4-6-20(7-5-18)23-22-24(28)31-17-32-25(22)35(33-23)27(2,3)16-30-26(36)21-14-19(8-9-29-21)15-34-10-12-37-13-11-34;1-18-11-13-19(14-12-18)22-21-23(28)31-17-32-24(21)34(33-22)27(5,6)16-30-20(35)10-8-7-9-15-29-25(36)37-26(2,3)4;1-16-9-11-17(12-10-16)20-19-21(26)29-15-30-22(19)32(31-20)25(5,6)14-28-18(33)8-7-13-27-23(34)35-24(2,3)4;1-15-8-10-16(11-9-15)19-18-20(24)26-14-27-21(18)29(28-19)22(2,3)13-25-17(30)7-5-4-6-12-23;3-2(4,5)1-6/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,30,36)(H2,28,31,32);11-14,17H,7-10,15-16H2,1-6H3,(H,29,36)(H,30,35)(H2,28,31,32);9-12,15H,7-8,13-14H2,1-6H3,(H,27,34)(H,28,33)(H2,26,29,30);8-11,14H,4-7,12-13,23H2,1-3H3,(H,25,30)(H2,24,26,27);1H.

What are the key properties of 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde?

6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1999.42 g/mol, XLogP of 14.14, 34 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158515356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).