2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H38ClN7O2 — CID 163868269

About 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163868269) has the molecular formula C30H38ClN7O2 and a molecular weight of 564.13 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163868269
• Molecular Formula: C30H38ClN7O2
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.28
• IUPAC Name: 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@@H]3CCN(C)[C@@H]3C)nc3c2CCN(c2cccc(Cl)c2CC)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C30H38ClN7O2/c1-5-22-24(31)8-7-9-26(22)36-15-11-23-25(19-36)33-30(40-27-12-14-35(4)20(27)3)34-29(23)37-16-17-38(28(39)6-2)21(18-37)10-13-32/h6-9,20-21,27H,2,5,10-12,14-19H2,1,3-4H3/t20-,21+,27-/m1/s1
• InChIKey: PIOKHXMNWDZQDJ-PBDKAQRYSA-N
• XLogP: 3.84
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	3.84
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-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163868269) is 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(O[C@@H]3CCN(C)[C@@H]3C)nc3c2CCN(c2cccc(Cl)c2CC)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is PIOKHXMNWDZQDJ-PBDKAQRYSA-N. The full InChI is InChI=1S/C30H38ClN7O2/c1-5-22-24(31)8-7-9-26(22)36-15-11-23-25(19-36)33-30(40-27-12-14-35(4)20(27)3)34-29(23)37-16-17-38(28(39)6-2)21(18-37)10-13-32/h6-9,20-21,27H,2,5,10-12,14-19H2,1,3-4H3/t20-,21+,27-/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 564.13 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163868269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).