1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one

C30H40N6O4 — CID 166752863

About 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166752863) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166752863
• Molecular Formula: C30H40N6O4
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.31
• IUPAC Name: 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N(C)c2nc(O[C@@H]3CN(C)C[C@H]3OC)nc3c2CN(C2CCc4ccccc42)C3)C(O)C1C
• InChI: InChI=1S/C30H40N6O4/c1-6-27(37)36-15-24(28(38)18(36)2)34(4)29-21-13-35(23-12-11-19-9-7-8-10-20(19)23)14-22(21)31-30(32-29)40-26-17-33(3)16-25(26)39-5/h6-10,18,23-26,28,38H,1,11-17H2,2-5H3/t18?,23?,24?,25-,26-,28?/m1/s1
• InChIKey: FEHKSUVDJOKGMV-KCIHLXSOSA-N
• XLogP: 1.77
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 166752863) is 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N(C)c2nc(O[C@@H]3CN(C)C[C@H]3OC)nc3c2CN(C2CCc4ccccc42)C3)C(O)C1C.

What is the InChIKey of 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is FEHKSUVDJOKGMV-KCIHLXSOSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-6-27(37)36-15-24(28(38)18(36)2)34(4)29-21-13-35(23-12-11-19-9-7-8-10-20(19)23)14-22(21)31-30(32-29)40-26-17-33(3)16-25(26)39-5/h6-10,18,23-26,28,38H,1,11-17H2,2-5H3/t18?,23?,24?,25-,26-,28?/m1/s1.

What are the key properties of 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one?

1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 548.69 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166752863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).