2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate

C71H85F9N16O10 — CID 158205472

About 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate

2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 158205472) has the molecular formula C71H85F9N16O10 and a molecular weight of 1493.54 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

• Compound Name: 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate
• PubChem CID: 158205472
• Molecular Formula: C71H85F9N16O10
• Molecular Weight: 1493.54 g/mol
• Exact Mass: 1492.65
• IUPAC Name: 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate
• SMILES: CCOC(=O)c1cc(C)c(-c2nc(N)nc3c2CN(C(C)=O)C3)c(OCCCC(F)(F)F)c1.Cc1cc(CO)cc(OCCCC(F)(F)F)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2.Cc1cc(CO)cc(OCCCC(F)(F)F)c1-c1nc(N)nc2c1CNC2.O=C(NC1CCC1)n1ccnc1
• InChI: InChI=1S/C23H28F3N5O3.C22H25F3N4O4.C18H21F3N4O2.C8H11N3O/c1-13-8-14(12-32)9-18(34-7-3-6-23(24,25)26)19(13)20-16-10-31(11-17(16)29-21(27)30-20)22(33)28-15-4-2-5-15;1-4-32-20(31)14-8-12(2)18(17(9-14)33-7-5-6-22(23,24)25)19-15-10-29(13(3)30)11-16(15)27-21(26)28-19;1-10-5-11(9-26)6-14(27-4-2-3-18(19,20)21)15(10)16-12-7-23-8-13(12)24-17(22)25-16;12-8(10-7-2-1-3-7)11-5-4-9-6-11/h8-9,15,32H,2-7,10-12H2,1H3,(H,28,33)(H2,27,29,30);8-9H,4-7,10-11H2,1-3H3,(H2,26,27,28);5-6,23,26H,2-4,7-9H2,1H3,(H2,22,24,25);4-7H,1-3H2,(H,10,12)
• InChIKey: GBLGBDABBSLXMT-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 361.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1493.54
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate?

The IUPAC name of 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate (CID 158205472) is 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate.

What is the SMILES notation for 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate?

The canonical SMILES for 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate is CCOC(=O)c1cc(C)c(-c2nc(N)nc3c2CN(C(C)=O)C3)c(OCCCC(F)(F)F)c1.Cc1cc(CO)cc(OCCCC(F)(F)F)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2.Cc1cc(CO)cc(OCCCC(F)(F)F)c1-c1nc(N)nc2c1CNC2.O=C(NC1CCC1)n1ccnc1.

What is the InChIKey of 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate?

The InChIKey is GBLGBDABBSLXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3.C22H25F3N4O4.C18H21F3N4O2.C8H11N3O/c1-13-8-14(12-32)9-18(34-7-3-6-23(24,25)26)19(13)20-16-10-31(11-17(16)29-21(27)30-20)22(33)28-15-4-2-5-15;1-4-32-20(31)14-8-12(2)18(17(9-14)33-7-5-6-22(23,24)25)19-15-10-29(13(3)30)11-16(15)27-21(26)28-19;1-10-5-11(9-26)6-14(27-4-2-3-18(19,20)21)15(10)16-12-7-23-8-13(12)24-17(22)25-16;12-8(10-7-2-1-3-7)11-5-4-9-6-11/h8-9,15,32H,2-7,10-12H2,1H3,(H,28,33)(H2,27,29,30);8-9H,4-7,10-11H2,1-3H3,(H2,26,27,28);5-6,23,26H,2-4,7-9H2,1H3,(H2,22,24,25);4-7H,1-3H2,(H,10,12).

What are the key properties of 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate?

2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 1493.54 g/mol, XLogP of 11.46, 21 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-cyclobutyl-4-[4-(hydroxymethyl)-2-methyl-6-(4,4,4-trifluorobutoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;[4-(2-amino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]methanol;N-cyclobutylimidazole-1-carboxamide;ethyl 4-(6-acetyl-2-amino-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methyl-5-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 158205472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).