bis(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);iodo(trimethyl)silane

C63H85IN12O2Si — CID 162117496

About bis(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);iodo(trimethyl)silane

bis(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);iodo(trimethyl)silane (PubChem CID 162117496) has the molecular formula C63H85IN12O2Si and a molecular weight of 1197.44 g/mol. Its IUPAC name is bis(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);iodo(trimethyl)silane.

Molecular Properties

• Compound Name: bis(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);iodo(trimethyl)silane
• PubChem CID: 162117496
• Molecular Formula: C63H85IN12O2Si
• Molecular Weight: 1197.44 g/mol
• Exact Mass: 1196.57
• IUPAC Name: bis(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);iodo(trimethyl)silane
• SMILES: C[Si](C)(C)I.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C3CC3)nc3c2CN(C2CCc4ccccc42)C3)C1.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C3CC3)nc3c2CN(C2CCc4ccccc42)C3)C1
• InChI: InChI=1S/2C30H38N6O.C3H9ISi/c2*31-14-13-21-5-3-15-34(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;1-5(2,3)4/h2*1-2,6,8,21,23-24,28H,3-5,7,9-13,15-20H2;1-3H3/t2*21-,24-,28?;/m00./s1
• InChIKey: ZGYQBQTUDBKJBC-NGGNYAGGSA-N
• XLogP: 11.49
• TPSA: 137.04 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.44
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 bis(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);iodo(trimethyl)silane?

The IUPAC name of bis(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);iodo(trimethyl)silane (CID 162117496) is bis(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);iodo(trimethyl)silane.

What is the SMILES notation for bis(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);iodo(trimethyl)silane?

The canonical SMILES for bis(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);iodo(trimethyl)silane is C[Si](C)(C)I.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C3CC3)nc3c2CN(C2CCc4ccccc42)C3)C1.N#CC[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C3CC3)nc3c2CN(C2CCc4ccccc42)C3)C1.

What is the InChIKey of bis(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);iodo(trimethyl)silane?

The InChIKey is ZGYQBQTUDBKJBC-NGGNYAGGSA-N. The full InChI is InChI=1S/2C30H38N6O.C3H9ISi/c2*31-14-13-21-5-3-15-34(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;1-5(2,3)4/h2*1-2,6,8,21,23-24,28H,3-5,7,9-13,15-20H2;1-3H3/t2*21-,24-,28?;/m00./s1.

What are the key properties of bis(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);iodo(trimethyl)silane?

bis(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);iodo(trimethyl)silane has a molecular weight of 1197.44 g/mol, XLogP of 11.49, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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);iodo(trimethyl)silane is sourced from PubChem (CID 162117496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).