2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid

C14H20N4O6P2 — CID 58175914

IUPAC2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid
SMILESO=P(O)(O)CCNc1ccnc(-c2cc(NCCP(=O)(O)O)ccn2)c1
InChIInChI=1S/C14H20N4O6P2/c19-25(20,21)7-5-15-11-1-3-17-13(9-11)14-10-12(2-4-18-14)16-6-8-26(22,23)24/h1-4,9-10H,5-8H2,(H,15,17)(H,16,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyDNFWUWFMHKVBSC-UHFFFAOYSA-N
MW402.28 g/mol
LogP1.32
Rot. Bonds9

About 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid

2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid (PubChem CID 58175914) has the molecular formula C14H20N4O6P2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid
PubChem CID58175914
Molecular FormulaC14H20N4O6P2
Molecular Weight402.28 g/mol
Exact Mass402.09
IUPAC Name2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid
SMILESO=P(O)(O)CCNc1ccnc(-c2cc(NCCP(=O)(O)O)ccn2)c1
InChIInChI=1S/C14H20N4O6P2/c19-25(20,21)7-5-15-11-1-3-17-13(9-11)14-10-12(2-4-18-14)16-6-8-26(22,23)24/h1-4,9-10H,5-8H2,(H,15,17)(H,16,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyDNFWUWFMHKVBSC-UHFFFAOYSA-N
XLogP1.32
TPSA164.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid?
The IUPAC name of 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid (CID 58175914) is 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid is O=P(O)(O)CCNc1ccnc(-c2cc(NCCP(=O)(O)O)ccn2)c1.
What is the InChIKey of 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid?
The InChIKey is DNFWUWFMHKVBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6P2/c19-25(20,21)7-5-15-11-1-3-17-13(9-11)14-10-12(2-4-18-14)16-6-8-26(22,23)24/h1-4,9-10H,5-8H2,(H,15,17)(H,16,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid?
2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid has a molecular weight of 402.28 g/mol, XLogP of 1.32, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-phosphonoethylamino)-2-pyridinyl]-4-pyridinyl]amino]ethylphosphonic acid is sourced from PubChem (CID 58175914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).