2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H36N8O2 — CID 134326172

About 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134326172) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 134326172
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)CC1CC#N
• InChI: InChI=1S/C31H36N8O2/c1-3-29(40)39-18-17-38(19-22(39)11-13-32)30-25-12-16-37(28-10-4-9-26-24(28)8-5-14-33-26)20-27(25)34-31(35-30)41-21-23-7-6-15-36(23)2/h3-5,8-10,14,22-23H,1,6-7,11-12,15-21H2,2H3/t22?,23-/m0/s1
• InChIKey: CTUHUVDEIBWHJU-WCSIJFPASA-N
• XLogP: 3.18
• TPSA: 101.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.18
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-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134326172) is 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-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-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ncccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is CTUHUVDEIBWHJU-WCSIJFPASA-N. The full InChI is InChI=1S/C31H36N8O2/c1-3-29(40)39-18-17-38(19-22(39)11-13-32)30-25-12-16-37(28-10-4-9-26-24(28)8-5-14-33-26)20-27(25)34-31(35-30)41-21-23-7-6-15-36(23)2/h3-5,8-10,14,22-23H,1,6-7,11-12,15-21H2,2H3/t22?,23-/m0/s1.

What are the key properties of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 552.68 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-quinolin-5-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).