2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid

C26H39F2N5O5 — CID 72549258

About 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid

2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid (PubChem CID 72549258) has the molecular formula C26H39F2N5O5 and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid
• PubChem CID: 72549258
• Molecular Formula: C26H39F2N5O5
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.29
• IUPAC Name: 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC(=O)O)CC(F)F)cc1OC
• InChI: InChI=1S/C26H39F2N5O5/c1-4-6-19(9-11-34)31-25-21(17(2)30-26(29)32-25)13-18-7-8-20(14-22(18)37-3)38-12-5-10-33(15-23(27)28)16-24(35)36/h7-8,14,19,23,34H,4-6,9-13,15-16H2,1-3H3,(H,35,36)(H3,29,30,31,32)/t19-/m0/s1
• InChIKey: OZVFUUXGCDMGIG-IBGZPJMESA-N
• XLogP: 3.35
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid?

The IUPAC name of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid (CID 72549258) is 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid.

What is the SMILES notation for 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid?

The canonical SMILES for 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC(=O)O)CC(F)F)cc1OC.

What is the InChIKey of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid?

The InChIKey is OZVFUUXGCDMGIG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H39F2N5O5/c1-4-6-19(9-11-34)31-25-21(17(2)30-26(29)32-25)13-18-7-8-20(14-22(18)37-3)38-12-5-10-33(15-23(27)28)16-24(35)36/h7-8,14,19,23,34H,4-6,9-13,15-16H2,1-3H3,(H,35,36)(H3,29,30,31,32)/t19-/m0/s1.

What are the key properties of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid?

2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid has a molecular weight of 539.62 g/mol, XLogP of 3.35, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetic acid is sourced from PubChem (CID 72549258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).