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

C27H32N6O8 — CID 162649548

IUPAC2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H32N6O8/c1-39-20-12-15(11-17-14-31-27(29)33-24(17)28)13-21(40-2)23(20)41-10-9-30-18-5-3-16(4-6-18)25(36)32-19(26(37)38)7-8-22(34)35/h3-6,12-14,19,30H,7-11H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(H4,28,29,31,33)
InChIKeyCTNBRSFEBYDJGE-UHFFFAOYSA-N
MW568.59 g/mol
LogP1.79
Rot. Bonds15

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

2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid (PubChem CID 162649548) has the molecular formula C27H32N6O8 and a molecular weight of 568.59 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid
PubChem CID162649548
Molecular FormulaC27H32N6O8
Molecular Weight568.59 g/mol
Exact Mass568.23
IUPAC Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H32N6O8/c1-39-20-12-15(11-17-14-31-27(29)33-24(17)28)13-21(40-2)23(20)41-10-9-30-18-5-3-16(4-6-18)25(36)32-19(26(37)38)7-8-22(34)35/h3-6,12-14,19,30H,7-11H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(H4,28,29,31,33)
InChIKeyCTNBRSFEBYDJGE-UHFFFAOYSA-N
XLogP1.79
TPSA221.24 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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]pentanedioic acid?
The IUPAC name of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid (CID 162649548) is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is CTNBRSFEBYDJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O8/c1-39-20-12-15(11-17-14-31-27(29)33-24(17)28)13-21(40-2)23(20)41-10-9-30-18-5-3-16(4-6-18)25(36)32-19(26(37)38)7-8-22(34)35/h3-6,12-14,19,30H,7-11H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(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]pentanedioic acid?
2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 568.59 g/mol, XLogP of 1.79, 15 rotatable bonds, 6 hydrogen bond donors, and 11 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]pentanedioic acid is sourced from PubChem (CID 162649548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).