sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol

C58H74ClF3N11NaO3 — CID 159468924

About sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol

sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 159468924) has the molecular formula C58H74ClF3N11NaO3 and a molecular weight of 1088.74 g/mol. Its IUPAC name is sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 159468924
• Molecular Formula: C58H74ClF3N11NaO3
• Molecular Weight: 1088.74 g/mol
• Exact Mass: 1087.55
• IUPAC Name: sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• SMILES: C.C#C[C@H]1CCCCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2.C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1CO.[H-].[Na+]
• InChI: InChI=1S/C28H35N5O.C23H21ClF3N5O.C6H13NO.CH4.Na.H/c1-3-21-10-6-7-16-33(21)27-24-17-32(26-14-13-20-9-4-5-12-23(20)26)18-25(24)29-28(30-27)34-19-22-11-8-15-31(22)2;1-2-15-11-30(21(33)23(25,26)27)9-10-32(15)20-17-12-31(13-18(17)28-22(24)29-20)19-8-7-14-5-3-4-6-16(14)19;1-7-4-2-3-6(7)5-8;;;/h1,4-5,9,12,21-22,26H,6-8,10-11,13-19H2,2H3;1,3-6,15,19H,7-13H2;6,8H,2-5H2,1H3;1H4;;/q;;;;+1;-1/t21-,22-,26?;15-,19?;6-;;;/m000.../s1
• InChIKey: DMYCFBRKHJOPKO-DBERDDJHSA-N
• XLogP: 5.12
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The IUPAC name of sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 159468924) is sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

What is the SMILES notation for sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The canonical SMILES for sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is C.C#C[C@H]1CCCCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2.C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CN(C1CCc3ccccc31)C2.CN1CCC[C@H]1CO.[H-].[Na+].

What is the InChIKey of sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The InChIKey is DMYCFBRKHJOPKO-DBERDDJHSA-N. The full InChI is InChI=1S/C28H35N5O.C23H21ClF3N5O.C6H13NO.CH4.Na.H/c1-3-21-10-6-7-16-33(21)27-24-17-32(26-14-13-20-9-4-5-12-23(20)26)18-25(24)29-28(30-27)34-19-22-11-8-15-31(22)2;1-2-15-11-30(21(33)23(25,26)27)9-10-32(15)20-17-12-31(13-18(17)28-22(24)29-20)19-8-7-14-5-3-4-6-16(14)19;1-7-4-2-3-6(7)5-8;;;/h1,4-5,9,12,21-22,26H,6-8,10-11,13-19H2,2H3;1,3-6,15,19H,7-13H2;6,8H,2-5H2,1H3;1H4;;/q;;;;+1;-1/t21-,22-,26?;15-,19?;6-;;;/m000.../s1.

What are the key properties of sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 1088.74 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[(3S)-4-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone;6-(2,3-dihydro-1H-inden-1-yl)-4-[(2R)-2-ethynylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 159468924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).