sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol

C60H74ClN12NaO2 — CID 161401846

About sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol

sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 161401846) has the molecular formula C60H74ClN12NaO2 and a molecular weight of 1053.78 g/mol. Its IUPAC name is sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 161401846
• Molecular Formula: C60H74ClN12NaO2
• Molecular Weight: 1053.78 g/mol
• Exact Mass: 1052.56
• IUPAC Name: sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol
• SMILES: CN1CCC[C@H]1CO.Cc1cccc2cccc(N3Cc4nc(Cl)nc(N5CCC[C@@H](CC#N)C5)c4C3)c12.Cc1cccc2cccc(N3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCC[C@@H](CC#N)C5)c4C3)c12.[H-].[Na+]
• InChI: InChI=1S/C30H36N6O.C24H24ClN5.C6H13NO.Na.H/c1-21-7-3-9-23-10-4-12-27(28(21)23)36-18-25-26(19-36)32-30(37-20-24-11-6-15-34(24)2)33-29(25)35-16-5-8-22(17-35)13-14-31;1-16-5-2-7-18-8-3-9-21(22(16)18)30-14-19-20(15-30)27-24(25)28-23(19)29-12-4-6-17(13-29)10-11-26;1-7-4-2-3-6(7)5-8;;/h3-4,7,9-10,12,22,24H,5-6,8,11,13,15-20H2,1-2H3;2-3,5,7-9,17H,4,6,10,12-15H2,1H3;6,8H,2-5H2,1H3;;/q;;;+1;-1/t22-,24-;17-;6-;;/m000../s1
• InChIKey: AHGQSVVPWMZMDZ-WEEXQGOMSA-N
• XLogP: 7.49
• TPSA: 148.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.78
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The IUPAC name of sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 161401846) is sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol.

What is the SMILES notation for sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The canonical SMILES for sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol is CN1CCC[C@H]1CO.Cc1cccc2cccc(N3Cc4nc(Cl)nc(N5CCC[C@@H](CC#N)C5)c4C3)c12.Cc1cccc2cccc(N3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCC[C@@H](CC#N)C5)c4C3)c12.[H-].[Na+].

What is the InChIKey of sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The InChIKey is AHGQSVVPWMZMDZ-WEEXQGOMSA-N. The full InChI is InChI=1S/C30H36N6O.C24H24ClN5.C6H13NO.Na.H/c1-21-7-3-9-23-10-4-12-27(28(21)23)36-18-25-26(19-36)32-30(37-20-24-11-6-15-34(24)2)33-29(25)35-16-5-8-22(17-35)13-14-31;1-16-5-2-7-18-8-3-9-21(22(16)18)30-14-19-20(15-30)27-24(25)28-23(19)29-12-4-6-17(13-29)10-11-26;1-7-4-2-3-6(7)5-8;;/h3-4,7,9-10,12,22,24H,5-6,8,11,13,15-20H2,1-2H3;2-3,5,7-9,17H,4,6,10,12-15H2,1H3;6,8H,2-5H2,1H3;;/q;;;+1;-1/t22-,24-;17-;6-;;/m000../s1.

What are the key properties of sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol?

sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 1053.78 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[(3S)-1-[2-chloro-6-(8-methylnaphthalen-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;hydride;2-[(3S)-1-[6-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 161401846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).