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

C₃₂H₃₆N₆O₃ — CID 156636448

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

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 156636448) has the molecular formula C₃₂H₃₆N₆O₃ and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-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-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 156636448
• Molecular Formula: C₃₂H₃₆N₆O₃
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(CO[C@H]3CCOC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H36N6O3/c1-3-30(39)38-16-15-37(18-24(38)10-13-33)32-26-11-14-36(28-9-5-8-23-7-4-6-22(2)31(23)28)19-27(26)34-29(35-32)21-41-25-12-17-40-20-25/h3-9,24-25H,1,10-12,14-21H2,2H3/t24-,25-/m0/s1
• InChIKey: MLOKAPFRWAKZKI-DQEYMECFSA-N
• XLogP: 3.92
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.92
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-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-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-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 156636448) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-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-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-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-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(CO[C@H]3CCOC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is MLOKAPFRWAKZKI-DQEYMECFSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-3-30(39)38-16-15-37(18-24(38)10-13-33)32-26-11-14-36(28-9-5-8-23-7-4-6-22(2)31(23)28)19-27(26)34-29(35-32)21-41-25-12-17-40-20-25/h3-9,24-25H,1,10-12,14-21H2,2H3/t24-,25-/m0/s1.

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

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-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 3.92, 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-(8-methylnaphthalen-1-yl)-2-[[(3S)-oxolan-3-yl]oxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156636448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156636448 — identifiers, structure, computed properties (public domain)

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