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

C29H36ClN7O3 — CID 156843366

About 2-[(2S)-4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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 156843366) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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: 156843366
• Molecular Formula: C29H36ClN7O3
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[(2S)-4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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(Cc2cc(O)c(Cl)cc2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C29H36ClN7O3/c1-4-27(39)37-11-10-36(15-21(37)7-8-31)28-23-16-35(14-20-13-26(38)24(30)12-19(20)2)17-25(23)32-29(33-28)40-18-22-6-5-9-34(22)3/h4,12-13,21-22,38H,1,5-7,9-11,14-18H2,2-3H3/t21-,22-/m0/s1
• InChIKey: YBMRFBCOXIPKGD-VXKWHMMOSA-N
• XLogP: 3.25
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
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-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156843366) is 2-[(2S)-4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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(Cc2cc(O)c(Cl)cc2C)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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 YBMRFBCOXIPKGD-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H36ClN7O3/c1-4-27(39)37-11-10-36(15-21(37)7-8-31)28-23-16-35(14-20-13-26(38)24(30)12-19(20)2)17-25(23)32-29(33-28)40-18-22-6-5-9-34(22)3/h4,12-13,21-22,38H,1,5-7,9-11,14-18H2,2-3H3/t21-,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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 566.11 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-[(4-chloro-5-hydroxy-2-methylphenyl)methyl]-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 156843366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).