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

C28H35N7O3S — CID 156843457

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

2-[(2S)-4-[6-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156843457) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-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-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156843457
• Molecular Formula: C28H35N7O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: 2-[(2S)-4-[6-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(S(=O)c2ccccc2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C28H35N7O3S/c1-4-26(36)35-15-14-33(16-21(35)11-12-29)27-23-17-34(39(37)25-10-6-5-8-20(25)2)18-24(23)30-28(31-27)38-19-22-9-7-13-32(22)3/h4-6,8,10,21-22H,1,7,9,11,13-19H2,2-3H3/t21-,22-,39?/m0/s1
• InChIKey: VQSSECHGHSYYGR-JBTMSLEKSA-N
• XLogP: 2.41
• TPSA: 105.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-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-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843457) is 2-[(2S)-4-[6-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-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-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-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-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(S(=O)c2ccccc2C)C3)C[C@@H]1CC#N.

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

The InChIKey is VQSSECHGHSYYGR-JBTMSLEKSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-4-26(36)35-15-14-33(16-21(35)11-12-29)27-23-17-34(39(37)25-10-6-5-8-20(25)2)18-24(23)30-28(31-27)38-19-22-9-7-13-32(22)3/h4-6,8,10,21-22H,1,7,9,11,13-19H2,2-3H3/t21-,22-,39?/m0/s1.

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

2-[(2S)-4-[6-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 549.70 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-(2-methylphenyl)sulfinyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).