2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile

C36H43N7O3 — CID 175130685

About 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 175130685) has the molecular formula C36H43N7O3 and a molecular weight of 621.79 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 175130685
• Molecular Formula: C36H43N7O3
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.34
• IUPAC Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CCC(=O)/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C36H43N7O3/c1-4-29(44)13-14-33(45)43-21-20-42(22-27(43)15-17-37)35-30-16-19-41(32-12-6-10-26-9-5-8-25(2)34(26)32)23-31(30)38-36(39-35)46-24-28-11-7-18-40(28)3/h5-6,8-10,12-14,27-28H,4,7,11,15-16,18-24H2,1-3H3/b14-13+/t27-,28-/m0/s1
• InChIKey: UBZKRPFKJPAQAM-AOCXHQJDSA-N
• XLogP: 4.44
• TPSA: 105.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	4.44
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-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile (CID 175130685) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile is CCC(=O)/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is UBZKRPFKJPAQAM-AOCXHQJDSA-N. The full InChI is InChI=1S/C36H43N7O3/c1-4-29(44)13-14-33(45)43-21-20-42(22-27(43)15-17-37)35-30-16-19-41(32-12-6-10-26-9-5-8-25(2)34(26)32)23-31(30)38-36(39-35)46-24-28-11-7-18-40(28)3/h5-6,8-10,12-14,27-28H,4,7,11,15-16,18-24H2,1-3H3/b14-13+/t27-,28-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 621.79 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxohex-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175130685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).