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

C24H37N5O4 — CID 72548786

IUPAC2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CC)CC(=O)O)cc1OC
InChIInChI=1S/C24H37N5O4/c1-5-7-19(10-11-30)27-23-20(16(3)26-24(25)28-23)13-18-9-8-17(12-21(18)33-4)14-29(6-2)15-22(31)32/h8-9,12,19,30H,5-7,10-11,13-15H2,1-4H3,(H,31,32)(H3,25,26,27,28)/t19-/m0/s1
InChIKeyANCBWBFMSIQTEX-IBGZPJMESA-N
MW459.59 g/mol
LogP2.84
Rot. Bonds14

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

2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid (PubChem CID 72548786) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid
PubChem CID72548786
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Name2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CC)CC(=O)O)cc1OC
InChIInChI=1S/C24H37N5O4/c1-5-7-19(10-11-30)27-23-20(16(3)26-24(25)28-23)13-18-9-8-17(12-21(18)33-4)14-29(6-2)15-22(31)32/h8-9,12,19,30H,5-7,10-11,13-15H2,1-4H3,(H,31,32)(H3,25,26,27,28)/t19-/m0/s1
InChIKeyANCBWBFMSIQTEX-IBGZPJMESA-N
XLogP2.84
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The IUPAC name of 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid (CID 72548786) is 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CC)CC(=O)O)cc1OC.
What is the InChIKey of 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
The InChIKey is ANCBWBFMSIQTEX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N5O4/c1-5-7-19(10-11-30)27-23-20(16(3)26-24(25)28-23)13-18-9-8-17(12-21(18)33-4)14-29(6-2)15-22(31)32/h8-9,12,19,30H,5-7,10-11,13-15H2,1-4H3,(H,31,32)(H3,25,26,27,28)/t19-/m0/s1.
What are the key properties of 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid?
2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid has a molecular weight of 459.59 g/mol, XLogP of 2.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-ethylamino]acetic acid is sourced from PubChem (CID 72548786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).