[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid

C85H123BN16O18S2 — CID 163811545

IUPAC[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(B(O)O)ccc1OC.CCCCNc1nc(N)nc(C)c1Cc1ccc(CCC(=O)O)cc1OC.CCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(C)c1Cc1cc(CC(=O)O)ccc1OC.CCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(CCOC=O)c1Cc1cc(COC=O)ccc1OC
InChIInChI=1S/C25H36N4O7S.C23H34N4O5S.C20H28N4O3.C17H25BN4O3/c1-4-5-6-20(10-12-37(3,32)33)27-24-21(22(9-11-35-16-30)28-25(26)29-24)14-19-13-18(15-36-17-31)7-8-23(19)34-2;1-5-6-7-18(10-11-33(4,30)31)26-22-19(15(2)25-23(24)27-22)14-17-12-16(13-21(28)29)8-9-20(17)32-3;1-4-5-10-22-19-16(13(2)23-20(21)24-19)12-15-8-6-14(7-9-18(25)26)11-17(15)27-3;1-4-5-8-20-16-14(11(2)21-17(19)22-16)10-12-9-13(18(23)24)6-7-15(12)25-3/h7-8,13,16-17,20H,4-6,9-12,14-15H2,1-3H3,(H3,26,27,28,29);8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H,28,29)(H3,24,25,26,27);6,8,11H,4-5,7,9-10,12H2,1-3H3,(H,25,26)(H3,21,22,23,24);6-7,9,23-24H,4-5,8,10H2,1-3H3,(H3,19,20,21,22)/t20-;18-;;/m00../s1
InChIKeyNNRXWMNZLFTVGQ-VINHTHCBSA-N
MW1731.96 g/mol
LogP9.51
Rot. Bonds49

About [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid

[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid (PubChem CID 163811545) has the molecular formula C85H123BN16O18S2 and a molecular weight of 1731.96 g/mol. Its IUPAC name is [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid
PubChem CID163811545
Molecular FormulaC85H123BN16O18S2
Molecular Weight1731.96 g/mol
Exact Mass1730.87
IUPAC Name[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(B(O)O)ccc1OC.CCCCNc1nc(N)nc(C)c1Cc1ccc(CCC(=O)O)cc1OC.CCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(C)c1Cc1cc(CC(=O)O)ccc1OC.CCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(CCOC=O)c1Cc1cc(COC=O)ccc1OC
InChIInChI=1S/C25H36N4O7S.C23H34N4O5S.C20H28N4O3.C17H25BN4O3/c1-4-5-6-20(10-12-37(3,32)33)27-24-21(22(9-11-35-16-30)28-25(26)29-24)14-19-13-18(15-36-17-31)7-8-23(19)34-2;1-5-6-7-18(10-11-33(4,30)31)26-22-19(15(2)25-23(24)27-22)14-17-12-16(13-21(28)29)8-9-20(17)32-3;1-4-5-10-22-19-16(13(2)23-20(21)24-19)12-15-8-6-14(7-9-18(25)26)11-17(15)27-3;1-4-5-8-20-16-14(11(2)21-17(19)22-16)10-12-9-13(18(23)24)6-7-15(12)25-3/h7-8,13,16-17,20H,4-6,9-12,14-15H2,1-3H3,(H3,26,27,28,29);8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H,28,29)(H3,24,25,26,27);6,8,11H,4-5,7,9-10,12H2,1-3H3,(H,25,26)(H3,21,22,23,24);6-7,9,23-24H,4-5,8,10H2,1-3H3,(H3,19,20,21,22)/t20-;18-;;/m00../s1
InChIKeyNNRXWMNZLFTVGQ-VINHTHCBSA-N
XLogP9.51
TPSA528.18 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds49
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.96
LogP ≤ 59.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
CID 150375555
3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid
CID 134572646
6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287626
2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate
CID 134572323
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
CID 175327895
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
CID 134562838
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
3-[[2-amino-4-methyl-6-[[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxybenzoic acid
CID 134562771
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768

Frequently Asked Questions

What is the IUPAC name of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid (CID 163811545) is [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid is CCCCNc1nc(N)nc(C)c1Cc1cc(B(O)O)ccc1OC.CCCCNc1nc(N)nc(C)c1Cc1ccc(CCC(=O)O)cc1OC.CCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(C)c1Cc1cc(CC(=O)O)ccc1OC.CCCC[C@@H](CCS(C)(=O)=O)Nc1nc(N)nc(CCOC=O)c1Cc1cc(COC=O)ccc1OC.
What is the InChIKey of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid?
The InChIKey is NNRXWMNZLFTVGQ-VINHTHCBSA-N. The full InChI is InChI=1S/C25H36N4O7S.C23H34N4O5S.C20H28N4O3.C17H25BN4O3/c1-4-5-6-20(10-12-37(3,32)33)27-24-21(22(9-11-35-16-30)28-25(26)29-24)14-19-13-18(15-36-17-31)7-8-23(19)34-2;1-5-6-7-18(10-11-33(4,30)31)26-22-19(15(2)25-23(24)27-22)14-17-12-16(13-21(28)29)8-9-20(17)32-3;1-4-5-10-22-19-16(13(2)23-20(21)24-19)12-15-8-6-14(7-9-18(25)26)11-17(15)27-3;1-4-5-8-20-16-14(11(2)21-17(19)22-16)10-12-9-13(18(23)24)6-7-15(12)25-3/h7-8,13,16-17,20H,4-6,9-12,14-15H2,1-3H3,(H3,26,27,28,29);8-9,12,18H,5-7,10-11,13-14H2,1-4H3,(H,28,29)(H3,24,25,26,27);6,8,11H,4-5,7,9-10,12H2,1-3H3,(H,25,26)(H3,21,22,23,24);6-7,9,23-24H,4-5,8,10H2,1-3H3,(H3,19,20,21,22)/t20-;18-;;/m00../s1.
What are the key properties of [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid?
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid has a molecular weight of 1731.96 g/mol, XLogP of 9.51, 49 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]boronic acid;3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid;2-[2-amino-5-[[5-(formyloxymethyl)-2-methoxyphenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate;2-[3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 163811545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).