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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane

C122H171BClIN22O6Si — CID 160996815

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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane (PubChem CID 160996815) has the molecular formula C122H171BClIN22O6Si and a molecular weight of 2243.11 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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane
• PubChem CID: 160996815
• Molecular Formula: C122H171BClIN22O6Si
• Molecular Weight: 2243.11 g/mol
• Exact Mass: 2241.23
• 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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane
• SMILES: C.C.C.C[Si](C)(C)I.N#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.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.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C3CC3)nc3c2CN(C2CCc4ccccc42)C3)C1.OB(O)C1CC1.OCC1CCCC1
• InChI: InChI=1S/C30H38N6O.C28H35N5O.C27H34N6O.C22H24ClN5.C6H12O.C3H7BO2.C3H9ISi.3CH4/c31-14-13-21-5-3-15-34(17-21)29-26-18-35(28-12-9-22-6-1-2-8-25(22)28)19-27(26)32-30(33-29)37-20-24-7-4-16-36(24)23-10-11-23;29-14-13-20-8-5-15-32(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;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;5-4(6)3-1-2-3;1-5(2,3)4;;;/h1-2,6,8,21,23-24,28H,3-5,7,9-13,15-20H2;3-4,9-10,20-21,26H,1-2,5-8,11-13,15-19H2;1-2,6,8,19,21,25,29H,3-5,7,9-11,13-18H2;1-2,5-6,15,20H,3-4,7-9,11-14H2;6-7H,1-5H2;3,5-6H,1-2H2;1-3H3;3*1H4/t21-,24-,28?;20-,26?;19-,21-,25?;15-,20?;;;;;;/m0000....../s1
• InChIKey: TVIYQHVJGWGQEU-CZIPMHAPSA-N
• XLogP: 22.75
• TPSA: 327.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.11
LogP ≤ 5	22.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane (CID 160996815) 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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane is C.C.C.C[Si](C)(C)I.N#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.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.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C3CC3)nc3c2CN(C2CCc4ccccc42)C3)C1.OB(O)C1CC1.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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane?

The InChIKey is TVIYQHVJGWGQEU-CZIPMHAPSA-N. The full InChI is InChI=1S/C30H38N6O.C28H35N5O.C27H34N6O.C22H24ClN5.C6H12O.C3H7BO2.C3H9ISi.3CH4/c31-14-13-21-5-3-15-34(17-21)29-26-18-35(28-12-9-22-6-1-2-8-25(22)28)19-27(26)32-30(33-29)37-20-24-7-4-16-36(24)23-10-11-23;29-14-13-20-8-5-15-32(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;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;5-4(6)3-1-2-3;1-5(2,3)4;;;/h1-2,6,8,21,23-24,28H,3-5,7,9-13,15-20H2;3-4,9-10,20-21,26H,1-2,5-8,11-13,15-19H2;1-2,6,8,19,21,25,29H,3-5,7,9-11,13-18H2;1-2,5-6,15,20H,3-4,7-9,11-14H2;6-7H,1-5H2;3,5-6H,1-2H2;1-3H3;3*1H4/t21-,24-,28?;20-,26?;19-,21-,25?;15-,20?;;;;;;/m0000....../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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane has a molecular weight of 2243.11 g/mol, XLogP of 22.75, 24 rotatable bonds, 4 hydrogen bond donors, and 28 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;cyclopropylboronic acid;2-[(3S)-1-[2-[[(2S)-1-cyclopropylpyrrolidin-2-yl]methoxy]-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;iodo(trimethyl)silane;methane is sourced from PubChem (CID 160996815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).