2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol

C26H37FN6O3 — CID 146531030

About 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol

2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol (PubChem CID 146531030) has the molecular formula C26H37FN6O3 and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol.

Molecular Properties

• Compound Name: 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol
• PubChem CID: 146531030
• Molecular Formula: C26H37FN6O3
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.29
• IUPAC Name: 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol
• SMILES: C=CC(O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2c(C)ccc(F)c2O)C3)CC1
• InChI: InChI=1S/C26H37FN6O3/c1-6-22(34)31-11-13-32(14-12-31)25-19-9-10-33(23-17(2)7-8-20(27)24(23)35)16-21(19)28-26(29-25)36-18(3)15-30(4)5/h6-8,18,22,34-35H,1,9-16H2,2-5H3/t18-,22?/m1/s1
• InChIKey: JJSAABZFGHEUDM-ZZWBGTBQSA-N
• XLogP: 2.15
• TPSA: 88.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol?

The IUPAC name of 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol (CID 146531030) is 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol.

What is the SMILES notation for 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol?

The canonical SMILES for 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol is C=CC(O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2c(C)ccc(F)c2O)C3)CC1.

What is the InChIKey of 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol?

The InChIKey is JJSAABZFGHEUDM-ZZWBGTBQSA-N. The full InChI is InChI=1S/C26H37FN6O3/c1-6-22(34)31-11-13-32(14-12-31)25-19-9-10-33(23-17(2)7-8-20(27)24(23)35)16-21(19)28-26(29-25)36-18(3)15-30(4)5/h6-8,18,22,34-35H,1,9-16H2,2-5H3/t18-,22?/m1/s1.

What are the key properties of 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol?

2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol has a molecular weight of 500.62 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[4-(1-hydroxyprop-2-enyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-fluoro-3-methylphenol is sourced from PubChem (CID 146531030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).