2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H36N8O3 — CID 166056856

About 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166056856) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166056856
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C(=O)c2cccc4ccn(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H36N8O3/c1-4-27(40)39-16-15-36(17-23(39)10-12-32)29-25-18-38(30(41)24-9-5-8-22-11-14-35(3)28(22)24)19-26(25)33-31(34-29)42-20-37-13-6-7-21(37)2/h4-5,8-9,11,14,21,23H,1,6-7,10,13,15-20H2,2-3H3/t21?,23-/m0/s1
• InChIKey: VBMQEMYEFBEVKE-YANBTOMASA-N
• XLogP: 3.06
• TPSA: 110.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166056856) is 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCN3CCCC3C)nc3c2CN(C(=O)c2cccc4ccn(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is VBMQEMYEFBEVKE-YANBTOMASA-N. The full InChI is InChI=1S/C31H36N8O3/c1-4-27(40)39-16-15-36(17-23(39)10-12-32)29-25-18-38(30(41)24-9-5-8-22-11-14-35(3)28(22)24)19-26(25)33-31(34-29)42-20-37-13-6-7-21(37)2/h4-5,8-9,11,14,21,23H,1,6-7,10,13,15-20H2,2-3H3/t21?,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 568.68 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(1-methylindole-7-carbonyl)-2-[(2-methylpyrrolidin-1-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166056856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).