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

C34H40FN7O2 — CID 138611529

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

2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138611529) has the molecular formula C34H40FN7O2 and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 138611529
• Molecular Formula: C34H40FN7O2
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.32
• IUPAC Name: 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCC5CCCN5C)nc4N4CCN(C(=O)/C=C/CF)C(CC#N)C4)C3)c12
• InChI: InChI=1S/C34H40FN7O2/c1-24-7-3-8-25-9-4-11-30(32(24)25)40-18-14-28-29(22-40)37-34(44-23-27-10-6-17-39(27)2)38-33(28)41-19-20-42(26(21-41)13-16-36)31(43)12-5-15-35/h3-5,7-9,11-12,26-27H,6,10,13-15,17-23H2,1-2H3/b12-5+
• InChIKey: PHTVLXYSRXCFAM-LFYBBSHMSA-N
• XLogP: 4.43
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.43
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-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138611529) is 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OCC5CCCN5C)nc4N4CCN(C(=O)/C=C/CF)C(CC#N)C4)C3)c12.

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

The InChIKey is PHTVLXYSRXCFAM-LFYBBSHMSA-N. The full InChI is InChI=1S/C34H40FN7O2/c1-24-7-3-8-25-9-4-11-30(32(24)25)40-18-14-28-29(22-40)37-34(44-23-27-10-6-17-39(27)2)38-33(28)41-19-20-42(26(21-41)13-16-36)31(43)12-5-15-35/h3-5,7-9,11-12,26-27H,6,10,13-15,17-23H2,1-2H3/b12-5+.

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

2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 597.74 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).