(E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

C32H38F2N6O2 — CID 138637978

About (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

(E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 138637978) has the molecular formula C32H38F2N6O2 and a molecular weight of 576.69 g/mol. Its IUPAC name is (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 138637978
• Molecular Formula: C32H38F2N6O2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.30
• IUPAC Name: (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5C[C@@H](F)CN5C)nc4N4CCN(C(=O)/C=C/CF)CC4)C3)c12
• InChI: InChI=1S/C32H38F2N6O2/c1-22-6-3-7-23-8-4-9-28(30(22)23)40-13-11-26-27(20-40)35-32(42-21-25-18-24(34)19-37(25)2)36-31(26)39-16-14-38(15-17-39)29(41)10-5-12-33/h3-10,24-25H,11-21H2,1-2H3/b10-5+/t24-,25+/m1/s1
• InChIKey: KFEYKBUMFRERQD-GMUGNUKOSA-N
• XLogP: 4.10
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 138637978) is (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

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

The canonical SMILES for (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5C[C@@H](F)CN5C)nc4N4CCN(C(=O)/C=C/CF)CC4)C3)c12.

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

The InChIKey is KFEYKBUMFRERQD-GMUGNUKOSA-N. The full InChI is InChI=1S/C32H38F2N6O2/c1-22-6-3-7-23-8-4-9-28(30(22)23)40-13-11-26-27(20-40)35-32(42-21-25-18-24(34)19-37(25)2)36-31(26)39-16-14-38(15-17-39)29(41)10-5-12-33/h3-10,24-25H,11-21H2,1-2H3/b10-5+/t24-,25+/m1/s1.

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

(E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 576.69 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-fluoro-1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 138637978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).