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

C59H80ClN10NaO2 — CID 161086282

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

sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 161086282) has the molecular formula C59H80ClN10NaO2 and a molecular weight of 1019.80 g/mol. Its IUPAC name is sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 161086282
• Molecular Formula: C59H80ClN10NaO2
• Molecular Weight: 1019.80 g/mol
• Exact Mass: 1018.61
• IUPAC Name: sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• SMILES: C.C#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.C#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C1.CN1CCC[C@H]1CO.[H-].[Na+]
• InChI: InChI=1S/C29H37N5O.C23H25ClN4.C6H13NO.CH4.Na.H/c1-3-8-21-9-6-16-33(17-21)28-25-18-34(27-14-13-22-10-4-5-12-24(22)27)19-26(25)30-29(31-28)35-20-23-11-7-15-32(23)2;1-2-6-16-7-5-12-27(13-16)22-19-14-28(15-20(19)25-23(24)26-22)21-11-10-17-8-3-4-9-18(17)21;1-7-4-2-3-6(7)5-8;;;/h1,4-5,10,12,21,23,27H,6-9,11,13-20H2,2H3;1,3-4,8-9,16,21H,5-7,10-15H2;6,8H,2-5H2,1H3;1H4;;/q;;;;+1;-1/t21-,23+,27?;16-,21?;6-;;;/m110.../s1
• InChIKey: ZRQIQHJELQIJMV-BOETYPPSSA-N
• XLogP: 6.39
• TPSA: 100.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.80
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 161086282) is sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

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

The canonical SMILES for sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is C.C#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.C#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)C1.CN1CCC[C@H]1CO.[H-].[Na+].

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

The InChIKey is ZRQIQHJELQIJMV-BOETYPPSSA-N. The full InChI is InChI=1S/C29H37N5O.C23H25ClN4.C6H13NO.CH4.Na.H/c1-3-8-21-9-6-16-33(17-21)28-25-18-34(27-14-13-22-10-4-5-12-24(22)27)19-26(25)30-29(31-28)35-20-23-11-7-15-32(23)2;1-2-6-16-7-5-12-27(13-16)22-19-14-28(15-20(19)25-23(24)26-22)21-11-10-17-8-3-4-9-18(17)21;1-7-4-2-3-6(7)5-8;;;/h1,4-5,10,12,21,23,27H,6-9,11,13-20H2,2H3;1,3-4,8-9,16,21H,5-7,10-15H2;6,8H,2-5H2,1H3;1H4;;/q;;;;+1;-1/t21-,23+,27?;16-,21?;6-;;;/m110.../s1.

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

sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 1019.80 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;hydride;methane;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 161086282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).