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

C26H41N5O5 — CID 72549482

IUPAC2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]acetic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC)CC(=O)O)cc1OC
InChIInChI=1S/C26H41N5O5/c1-5-8-20(11-13-32)29-25-22(18(3)28-26(27)30-25)15-19-9-10-21(16-23(19)35-4)36-14-7-12-31(6-2)17-24(33)34/h9-10,16,20,32H,5-8,11-15,17H2,1-4H3,(H,33,34)(H3,27,28,29,30)/t20-/m0/s1
InChIKeyQZFXSCDMRRGGHK-FQEVSTJZSA-N
MW503.64 g/mol
LogP3.11
Rot. Bonds17

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

2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]acetic acid (PubChem CID 72549482) has the molecular formula C26H41N5O5 and a molecular weight of 503.64 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-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]acetic acid
PubChem CID72549482
Molecular FormulaC26H41N5O5
Molecular Weight503.64 g/mol
Exact Mass503.31
IUPAC Name2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]acetic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC)CC(=O)O)cc1OC
InChIInChI=1S/C26H41N5O5/c1-5-8-20(11-13-32)29-25-22(18(3)28-26(27)30-25)15-19-9-10-21(16-23(19)35-4)36-14-7-12-31(6-2)17-24(33)34/h9-10,16,20,32H,5-8,11-15,17H2,1-4H3,(H,33,34)(H3,27,28,29,30)/t20-/m0/s1
InChIKeyQZFXSCDMRRGGHK-FQEVSTJZSA-N
XLogP3.11
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-ethylamino]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-ethylamino]acetic acid (CID 72549482) is 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]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-ethylamino]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-ethylamino]acetic acid is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC)CC(=O)O)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-ethylamino]acetic acid?
The InChIKey is QZFXSCDMRRGGHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H41N5O5/c1-5-8-20(11-13-32)29-25-22(18(3)28-26(27)30-25)15-19-9-10-21(16-23(19)35-4)36-14-7-12-31(6-2)17-24(33)34/h9-10,16,20,32H,5-8,11-15,17H2,1-4H3,(H,33,34)(H3,27,28,29,30)/t20-/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-ethylamino]acetic acid?
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-ethylamino]acetic acid has a molecular weight of 503.64 g/mol, XLogP of 3.11, 17 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-ethylamino]acetic acid is sourced from PubChem (CID 72549482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).