2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid

C27H34N6O6 — CID 162658195

IUPAC2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C27H34N6O6/c1-15(2)22(26(35)36)32-25(34)17-5-7-19(8-6-17)30-9-10-39-23-20(37-3)12-16(13-21(23)38-4)11-18-14-31-27(29)33-24(18)28/h5-8,12-15,22,30H,9-11H2,1-4H3,(H,32,34)(H,35,36)(H4,28,29,31,33)
InChIKeyRTTYEJCBYSIJNU-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.58
Rot. Bonds13

About 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid

2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 162658195) has the molecular formula C27H34N6O6 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid
PubChem CID162658195
Molecular FormulaC27H34N6O6
Molecular Weight538.61 g/mol
Exact Mass538.25
IUPAC Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C27H34N6O6/c1-15(2)22(26(35)36)32-25(34)17-5-7-19(8-6-17)30-9-10-39-23-20(37-3)12-16(13-21(23)38-4)11-18-14-31-27(29)33-24(18)28/h5-8,12-15,22,30H,9-11H2,1-4H3,(H,32,34)(H,35,36)(H4,28,29,31,33)
InChIKeyRTTYEJCBYSIJNU-UHFFFAOYSA-N
XLogP2.58
TPSA183.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid (CID 162658195) is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is RTTYEJCBYSIJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6/c1-15(2)22(26(35)36)32-25(34)17-5-7-19(8-6-17)30-9-10-39-23-20(37-3)12-16(13-21(23)38-4)11-18-14-31-27(29)33-24(18)28/h5-8,12-15,22,30H,9-11H2,1-4H3,(H,32,34)(H,35,36)(H4,28,29,31,33).
What are the key properties of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid?
2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 538.61 g/mol, XLogP of 2.58, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 162658195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).