2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid

C22H29N11O8 — CID 59172502

IUPAC2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
SMILESCCNC(O)Oc1ncnc(Nc2ccc(Nc3nc(NCC(O)CO)nc(NC(CC(=O)O)C(=O)O)n3)cc2)n1
InChIInChI=1S/C22H29N11O8/c1-2-23-22(40)41-21-26-10-25-18(33-21)27-11-3-5-12(6-4-11)28-19-30-17(24-8-13(35)9-34)31-20(32-19)29-14(16(38)39)7-15(36)37/h3-6,10,13-14,22-23,34-35,40H,2,7-9H2,1H3,(H,36,37)(H,38,39)(H,25,26,27,33)(H3,24,28,29,30,31,32)
InChIKeyHTUHTLPVIBMHLM-UHFFFAOYSA-N
MW575.54 g/mol
LogP-1.09
Rot. Bonds17

About 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid

2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid (PubChem CID 59172502) has the molecular formula C22H29N11O8 and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
PubChem CID59172502
Molecular FormulaC22H29N11O8
Molecular Weight575.54 g/mol
Exact Mass575.22
IUPAC Name2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
SMILESCCNC(O)Oc1ncnc(Nc2ccc(Nc3nc(NCC(O)CO)nc(NC(CC(=O)O)C(=O)O)n3)cc2)n1
InChIInChI=1S/C22H29N11O8/c1-2-23-22(40)41-21-26-10-25-18(33-21)27-11-3-5-12(6-4-11)28-19-30-17(24-8-13(35)9-34)31-20(32-19)29-14(16(38)39)7-15(36)37/h3-6,10,13-14,22-23,34-35,40H,2,7-9H2,1H3,(H,36,37)(H,38,39)(H,25,26,27,33)(H3,24,28,29,30,31,32)
InChIKeyHTUHTLPVIBMHLM-UHFFFAOYSA-N
XLogP-1.09
TPSA282.01 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 5-1.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
The IUPAC name of 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid (CID 59172502) is 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid is CCNC(O)Oc1ncnc(Nc2ccc(Nc3nc(NCC(O)CO)nc(NC(CC(=O)O)C(=O)O)n3)cc2)n1.
What is the InChIKey of 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
The InChIKey is HTUHTLPVIBMHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N11O8/c1-2-23-22(40)41-21-26-10-25-18(33-21)27-11-3-5-12(6-4-11)28-19-30-17(24-8-13(35)9-34)31-20(32-19)29-14(16(38)39)7-15(36)37/h3-6,10,13-14,22-23,34-35,40H,2,7-9H2,1H3,(H,36,37)(H,38,39)(H,25,26,27,33)(H3,24,28,29,30,31,32).
What are the key properties of 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid has a molecular weight of 575.54 g/mol, XLogP of -1.09, 17 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid is sourced from PubChem (CID 59172502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).