2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C33H36FN7O4 — CID 138611209

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138611209) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 138611209
• Molecular Formula: C33H36FN7O4
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.28
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(=O)N3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H36FN7O4/c1-20-6-4-7-22-8-5-9-26(30(20)22)39-13-11-24-25(18-39)36-33(45-19-27-28(42)16-29(43)38(27)3)37-31(24)40-14-15-41(32(44)21(2)34)23(17-40)10-12-35/h4-9,23,27-28,42H,2,10-11,13-19H2,1,3H3/t23-,27+,28+/m0/s1
• InChIKey: IQYJWCTWLPWETO-MLKSZZLFSA-N
• XLogP: 2.89
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
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)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138611209) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3[C@H](O)CC(=O)N3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is IQYJWCTWLPWETO-MLKSZZLFSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-20-6-4-7-22-8-5-9-26(30(20)22)39-13-11-24-25(18-39)36-33(45-19-27-28(42)16-29(43)38(27)3)37-31(24)40-14-15-41(32(44)21(2)34)23(17-40)10-12-35/h4-9,23,27-28,42H,2,10-11,13-19H2,1,3H3/t23-,27+,28+/m0/s1.

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 613.69 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2R,3R)-3-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).