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;methane

C61H83BN12O4 — CID 162140107

About 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;methane

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;methane (PubChem CID 162140107) has the molecular formula C61H83BN12O4 and a molecular weight of 1059.23 g/mol. Its IUPAC name is 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;methane.

Molecular Properties

• Compound Name: 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;methane
• PubChem CID: 162140107
• Molecular Formula: C61H83BN12O4
• Molecular Weight: 1059.23 g/mol
• Exact Mass: 1058.68
• IUPAC Name: 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;methane
• SMILES: C.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
• InChI: InChI=1S/C30H38N6O.C27H34N6O.C3H7BO2.CH4/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;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;5-4(6)3-1-2-3;/h1-2,6,8,21,23-24,28H,3-5,7,9-13,15-20H2;1-2,6,8,19,21,25,29H,3-5,7,9-11,13-18H2;3,5-6H,1-2H2;1H4/t21-,24-,28?;19-,21-,25?;;/m00../s1
• InChIKey: ZJUVOHTYRUSILE-LLWFQVPBSA-N
• XLogP: 8.62
• TPSA: 186.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.23
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;methane?

The IUPAC name of 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;methane (CID 162140107) is 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;methane.

What is the SMILES notation for 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;methane?

The canonical SMILES for 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;methane is C.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.

What is the InChIKey of 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;methane?

The InChIKey is ZJUVOHTYRUSILE-LLWFQVPBSA-N. The full InChI is InChI=1S/C30H38N6O.C27H34N6O.C3H7BO2.CH4/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;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;5-4(6)3-1-2-3;/h1-2,6,8,21,23-24,28H,3-5,7,9-13,15-20H2;1-2,6,8,19,21,25,29H,3-5,7,9-11,13-18H2;3,5-6H,1-2H2;1H4/t21-,24-,28?;19-,21-,25?;;/m00../s1.

What are the key properties of 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;methane?

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;methane has a molecular weight of 1059.23 g/mol, XLogP of 8.62, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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;methane is sourced from PubChem (CID 162140107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).