2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid

C33H35N7O6 — CID 162656194

IUPAC2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2cc3ccccc3[nH]2)C(=O)O)cc1
InChIInChI=1S/C33H35N7O6/c1-44-27-14-19(13-22-18-37-33(35)40-30(22)34)15-28(45-2)29(27)46-12-11-36-23-9-7-20(8-10-23)31(41)39-26(32(42)43)17-24-16-21-5-3-4-6-25(21)38-24/h3-10,14-16,18,26,36,38H,11-13,17H2,1-2H3,(H,39,41)(H,42,43)(H4,34,35,37,40)
InChIKeyUPCNVSHFDYCDFM-UHFFFAOYSA-N
MW625.69 g/mol
LogP3.65
Rot. Bonds14

About 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid

2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 162656194) has the molecular formula C33H35N7O6 and a molecular weight of 625.69 g/mol. Its IUPAC name is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID162656194
Molecular FormulaC33H35N7O6
Molecular Weight625.69 g/mol
Exact Mass625.26
IUPAC Name2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2cc3ccccc3[nH]2)C(=O)O)cc1
InChIInChI=1S/C33H35N7O6/c1-44-27-14-19(13-22-18-37-33(35)40-30(22)34)15-28(45-2)29(27)46-12-11-36-23-9-7-20(8-10-23)31(41)39-26(32(42)43)17-24-16-21-5-3-4-6-25(21)38-24/h3-10,14-16,18,26,36,38H,11-13,17H2,1-2H3,(H,39,41)(H,42,43)(H4,34,35,37,40)
InChIKeyUPCNVSHFDYCDFM-UHFFFAOYSA-N
XLogP3.65
TPSA199.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid with MolForge

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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-(1H-indol-2-yl)propanoic acid?
The IUPAC name of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 162656194) is 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2cc3ccccc3[nH]2)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]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is UPCNVSHFDYCDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O6/c1-44-27-14-19(13-22-18-37-33(35)40-30(22)34)15-28(45-2)29(27)46-12-11-36-23-9-7-20(8-10-23)31(41)39-26(32(42)43)17-24-16-21-5-3-4-6-25(21)38-24/h3-10,14-16,18,26,36,38H,11-13,17H2,1-2H3,(H,39,41)(H,42,43)(H4,34,35,37,40).
What are the key properties of 2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid?
2-[[4-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethylamino]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 625.69 g/mol, XLogP of 3.65, 14 rotatable bonds, 6 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-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 162656194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).