6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

C33H39FN6O2 — CID 68515865

About 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 68515865) has the molecular formula C33H39FN6O2 and a molecular weight of 570.71 g/mol. Its IUPAC name is 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
• PubChem CID: 68515865
• Molecular Formula: C33H39FN6O2
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.31
• IUPAC Name: 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc([C@@H](C)N4CCNC[C@@H]4C)cnc3F)nc(C)n2)cc1
• InChI: InChI=1S/C33H39FN6O2/c1-22-18-35-14-15-40(22)23(2)27-16-30(33(34)36-19-27)31-17-32(38-24(3)37-31)39(20-25-6-10-28(41-4)11-7-25)21-26-8-12-29(42-5)13-9-26/h6-13,16-17,19,22-23,35H,14-15,18,20-21H2,1-5H3/t22-,23+/m0/s1
• InChIKey: FVXSNBATBGWUTH-XZOQPEGZSA-N
• XLogP: 5.56
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (CID 68515865) is 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc([C@@H](C)N4CCNC[C@@H]4C)cnc3F)nc(C)n2)cc1.

What is the InChIKey of 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

The InChIKey is FVXSNBATBGWUTH-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H39FN6O2/c1-22-18-35-14-15-40(22)23(2)27-16-30(33(34)36-19-27)31-17-32(38-24(3)37-31)39(20-25-6-10-28(41-4)11-7-25)21-26-8-12-29(42-5)13-9-26/h6-13,16-17,19,22-23,35H,14-15,18,20-21H2,1-5H3/t22-,23+/m0/s1.

What are the key properties of 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?

6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 570.71 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-5-[(1R)-1-[(2S)-2-methylpiperazin-1-yl]ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 68515865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).