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

C57H75ClN10O2 — CID 158091386

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

2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane (PubChem CID 158091386) has the molecular formula C57H75ClN10O2 and a molecular weight of 967.75 g/mol. Its IUPAC name is 2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane
• PubChem CID: 158091386
• Molecular Formula: C57H75ClN10O2
• Molecular Weight: 967.75 g/mol
• Exact Mass: 966.58
• IUPAC Name: 2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane
• SMILES: C.N#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.N#CC[C@@H]1CCCN(c2nc(OCC3CCCC3)nc3c2CN(C2CCc4ccccc42)C3)C1.OCC1CCCC1
• InChI: InChI=1S/C28H35N5O.C22H24ClN5.C6H12O.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;23-22-25-19-14-28(20-8-7-16-5-1-2-6-17(16)20)13-18(19)21(26-22)27-11-3-4-15(12-27)9-10-24;7-5-6-3-1-2-4-6;/h3-4,9-10,20-21,26H,1-2,5-8,11-13,15-19H2;1-2,5-6,15,20H,3-4,7-9,11-14H2;6-7H,1-5H2;1H4/t20-,26?;15-,20?;;/m00../s1
• InChIKey: FODJFVXFIRYRJE-LETBICISSA-N
• XLogP: 11.25
• TPSA: 141.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.75
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane (CID 158091386) is 2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane.

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

The canonical SMILES for 2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane is C.N#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.N#CC[C@@H]1CCCN(c2nc(OCC3CCCC3)nc3c2CN(C2CCc4ccccc42)C3)C1.OCC1CCCC1.

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

The InChIKey is FODJFVXFIRYRJE-LETBICISSA-N. The full InChI is InChI=1S/C28H35N5O.C22H24ClN5.C6H12O.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;23-22-25-19-14-28(20-8-7-16-5-1-2-6-17(16)20)13-18(19)21(26-22)27-11-3-4-15(12-27)9-10-24;7-5-6-3-1-2-4-6;/h3-4,9-10,20-21,26H,1-2,5-8,11-13,15-19H2;1-2,5-6,15,20H,3-4,7-9,11-14H2;6-7H,1-5H2;1H4/t20-,26?;15-,20?;;/m00../s1.

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

2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane has a molecular weight of 967.75 g/mol, XLogP of 11.25, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;cyclopentylmethanol;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;methane is sourced from PubChem (CID 158091386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).