[phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid

C15H20N2O7P2 — CID 70697411

IUPAC[phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid
SMILESCC(C)Oc1ccc(-c2cncc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyAEYMCQCOKHXTEC-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.59
Rot. Bonds7

About [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid

[phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid (PubChem CID 70697411) has the molecular formula C15H20N2O7P2 and a molecular weight of 402.28 g/mol. Its IUPAC name is [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid.

Molecular Properties

Compound Name[phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid
PubChem CID70697411
Molecular FormulaC15H20N2O7P2
Molecular Weight402.28 g/mol
Exact Mass402.07
IUPAC Name[phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid
SMILESCC(C)Oc1ccc(-c2cncc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23)
InChIKeyAEYMCQCOKHXTEC-UHFFFAOYSA-N
XLogP2.59
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cb-103
CID 2735289
[({4-[4-(Propan-2-Yloxy)phenyl]pyridin-2-Yl}amino)methanediyl]bis(Phosphonic Acid)
CID 54674305
[({4-[4-(Cyclopropyloxy)phenyl]pyridin-2-Yl}amino)methanediyl]bis(Phosphonic Acid)
CID 70687003
[({5-[4-(Cyclopropyloxy)phenyl]pyridin-3-YL}amino)methanediyl]bis(phosphonic acid)
CID 70691191
Bisphosphonate, 35
CID 25023887
3-[5-(4-Methoxyphenyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
CID 122193507
N-[(4-ethylphenoxy)-methylphosphoryl]pyridin-3-amine
CID 2430858
3-(4-Butoxy-phenyl)-pyridine
CID 11817019
[[[4-(4-Methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
CID 54674003
3-N-(2-phenoxyethyl)-5-N-[(1S)-1-phenylethyl]pyridine-3,5-diamine
CID 44393004
[[[4-(4-Cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
CID 57384503
[[[4-(4-Cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
CID 57384508

Frequently Asked Questions

What is the IUPAC name of [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid?
The IUPAC name of [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid (CID 70697411) is [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid.
What is the SMILES notation for [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid?
The canonical SMILES for [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid is CC(C)Oc1ccc(-c2cncc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1.
What is the InChIKey of [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid?
The InChIKey is AEYMCQCOKHXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23).
What are the key properties of [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid?
[phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid has a molecular weight of 402.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphono-[[5-(4-propan-2-yloxyphenyl)-3-pyridinyl]amino]methyl]phosphonic acid is sourced from PubChem (CID 70697411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).