2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane

C56H73N11O2 — CID 162174787

About 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane

2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane (PubChem CID 162174787) has the molecular formula C56H73N11O2 and a molecular weight of 932.27 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane
• PubChem CID: 162174787
• Molecular Formula: C56H73N11O2
• Molecular Weight: 932.27 g/mol
• Exact Mass: 931.59
• IUPAC Name: 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane
• SMILES: C.N#CC[C@@H]1CCCN(c2nc(OCC3CCCC3)nc3c2CN(C2CCc4ccccc42)C3)C1.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3)nc3c2CN(C2CCc4ccccc42)C3)C1
• InChI: InChI=1S/C28H35N5O.C27H34N6O.CH4/c29-14-13-20-8-5-15-32(16-20)27-24-17-33(26-12-11-22-9-3-4-10-23(22)26)18-25(24)30-28(31-27)34-19-21-6-1-2-7-21;28-12-11-19-5-4-14-32(15-19)26-23-16-33(25-10-9-20-6-1-2-8-22(20)25)17-24(23)30-27(31-26)34-18-21-7-3-13-29-21;/h3-4,9-10,20-21,26H,1-2,5-8,11-13,15-19H2;1-2,6,8,19,21,25,29H,3-5,7,9-11,13-18H2;1H4/t20-,26?;19-,21-,25?;/m00./s1
• InChIKey: ZOGBJYPNCKFGBV-JUJQJUKTSA-N
• XLogP: 9.56
• TPSA: 142.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.27
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane?

The IUPAC name of 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane (CID 162174787) is 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane.

What is the SMILES notation for 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane?

The canonical SMILES for 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane is C.N#CC[C@@H]1CCCN(c2nc(OCC3CCCC3)nc3c2CN(C2CCc4ccccc42)C3)C1.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3)nc3c2CN(C2CCc4ccccc42)C3)C1.

What is the InChIKey of 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane?

The InChIKey is ZOGBJYPNCKFGBV-JUJQJUKTSA-N. The full InChI is InChI=1S/C28H35N5O.C27H34N6O.CH4/c29-14-13-20-8-5-15-32(16-20)27-24-17-33(26-12-11-22-9-3-4-10-23(22)26)18-25(24)30-28(31-27)34-19-21-6-1-2-7-21;28-12-11-19-5-4-14-32(15-19)26-23-16-33(25-10-9-20-6-1-2-8-22(20)25)17-24(23)30-27(31-26)34-18-21-7-3-13-29-21;/h3-4,9-10,20-21,26H,1-2,5-8,11-13,15-19H2;1-2,6,8,19,21,25,29H,3-5,7,9-11,13-18H2;1H4/t20-,26?;19-,21-,25?;/m00./s1.

What are the key properties of 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane?

2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane has a molecular weight of 932.27 g/mol, XLogP of 9.56, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-(cyclopentylmethoxy)-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[(3S)-1-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;methane is sourced from PubChem (CID 162174787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).