8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C99H108N30O7 — CID 164988788

About 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 164988788) has the molecular formula C99H108N30O7 and a molecular weight of 1830.16 g/mol. Its IUPAC name is 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
• PubChem CID: 164988788
• Molecular Formula: C99H108N30O7
• Molecular Weight: 1830.16 g/mol
• Exact Mass: 1828.90
• IUPAC Name: 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
• SMILES: CC#CCn1c(N(C)CC(C)(C)N)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc3ccccc3cc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
• InChI: InChI=1S/C27H27N7O2.C25H30N8O2.C24H26N8O.C23H25N7O2/c1-3-4-12-33-23-24(30-26(33)32-11-7-10-22(29)17-32)31(2)27(36)34(25(23)35)16-21-14-19-9-6-5-8-18(19)13-20(21)15-28;1-7-8-13-32-20-21(29-23(32)30(5)15-25(3,4)26)31(6)24(35)33(22(20)34)14-19-27-16(2)17-11-9-10-12-18(17)28-19;1-3-4-12-31-22-20(29-24(31)30-11-7-8-17(25)14-30)13-26-32(23(22)33)15-21-27-16(2)18-9-5-6-10-19(18)28-21;1-3-4-12-29-19-20(26-22(29)28-11-7-10-18(25)15-28)27(2)23(32)30(21(19)31)14-17-9-6-5-8-16(17)13-24/h5-6,8-9,13-14,22H,7,10-12,16-17,29H2,1-2H3;9-12H,13-15,26H2,1-6H3;5-6,9-10,13,17H,7-8,11-12,14-15,25H2,1-2H3;5-6,8-9,18H,7,10-12,14-15,25H2,1-2H3/t22-;;17-;18-/m1.11/s1
• InChIKey: GNYIHXPPRLXTOH-ZFRALDBMSA-N
• XLogP: 5.93
• TPSA: 454.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.16
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?

The IUPAC name of 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 164988788) is 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

What is the SMILES notation for 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?

The canonical SMILES for 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N(C)CC(C)(C)N)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc3ccccc3cc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21.

What is the InChIKey of 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?

The InChIKey is GNYIHXPPRLXTOH-ZFRALDBMSA-N. The full InChI is InChI=1S/C27H27N7O2.C25H30N8O2.C24H26N8O.C23H25N7O2/c1-3-4-12-33-23-24(30-26(33)32-11-7-10-22(29)17-32)31(2)27(36)34(25(23)35)16-21-14-19-9-6-5-8-18(19)13-20(21)15-28;1-7-8-13-32-20-21(29-23(32)30(5)15-25(3,4)26)31(6)24(35)33(22(20)34)14-19-27-16(2)17-11-9-10-12-18(17)28-19;1-3-4-12-31-22-20(29-24(31)30-11-7-8-17(25)14-30)13-26-32(23(22)33)15-21-27-16(2)18-9-5-6-10-19(18)28-21;1-3-4-12-29-19-20(26-22(29)28-11-7-10-18(25)15-28)27(2)23(32)30(21(19)31)14-17-9-6-5-8-16(17)13-24/h5-6,8-9,13-14,22H,7,10-12,16-17,29H2,1-2H3;9-12H,13-15,26H2,1-6H3;5-6,9-10,13,17H,7-8,11-12,14-15,25H2,1-2H3;5-6,8-9,18H,7,10-12,14-15,25H2,1-2H3/t22-;;17-;18-/m1.11/s1.

What are the key properties of 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?

8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 1830.16 g/mol, XLogP of 5.93, 18 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-amino-2-methylpropyl)-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]naphthalene-2-carbonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 164988788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).