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

C33H38FN7O4 — CID 167457719

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 167457719) has the molecular formula C33H38FN7O4 and a molecular weight of 615.71 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-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-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 167457719
• Molecular Formula: C33H38FN7O4
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.30
• IUPAC Name: 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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]3CC(O)CN3C)nc3c2CCN(c2cc(O)cc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H38FN7O4/c1-20-5-4-6-22-13-25(42)15-29(30(20)22)39-10-8-27-28(18-39)36-33(45-19-24-14-26(43)17-38(24)3)37-31(27)40-11-12-41(32(44)21(2)34)23(16-40)7-9-35/h4-6,13,15,23-24,26,42-43H,2,7-8,10-12,14,16-19H2,1,3H3/t23-,24-,26?/m0/s1
• InChIKey: VSMAGOORPOTXQI-OKHNBNEASA-N
• XLogP: 3.06
• TPSA: 129.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-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-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 167457719) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-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-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-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-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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]3CC(O)CN3C)nc3c2CCN(c2cc(O)cc4cccc(C)c24)C3)C[C@@H]1CC#N.

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

The InChIKey is VSMAGOORPOTXQI-OKHNBNEASA-N. The full InChI is InChI=1S/C33H38FN7O4/c1-20-5-4-6-22-13-25(42)15-29(30(20)22)39-10-8-27-28(18-39)36-33(45-19-24-14-26(43)17-38(24)3)37-31(27)40-11-12-41(32(44)21(2)34)23(16-40)7-9-35/h4-6,13,15,23-24,26,42-43H,2,7-8,10-12,14,16-19H2,1,3H3/t23-,24-,26?/m0/s1.

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-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 615.71 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-[[(2S)-4-hydroxy-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 167457719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).