5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol

C22H22FN3O4 — CID 129135660

IUPAC5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol
SMILESNc1ccc(-c2cc(-c3ccc(OC[C@H]4COCCO4)c(O)c3)cnc2N)c(F)c1
InChIInChI=1S/C22H22FN3O4/c23-19-9-15(24)2-3-17(19)18-7-14(10-26-22(18)25)13-1-4-21(20(27)8-13)30-12-16-11-28-5-6-29-16/h1-4,7-10,16,27H,5-6,11-12,24H2,(H2,25,26)/t16-/m1/s1
InChIKeyIPCMNXYVOXAKCO-MRXNPFEDSA-N
MW411.43 g/mol
LogP3.22
Rot. Bonds5

About 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol

5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol (PubChem CID 129135660) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol.

Molecular Properties

Compound Name5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol
PubChem CID129135660
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol
SMILESNc1ccc(-c2cc(-c3ccc(OC[C@H]4COCCO4)c(O)c3)cnc2N)c(F)c1
InChIInChI=1S/C22H22FN3O4/c23-19-9-15(24)2-3-17(19)18-7-14(10-26-22(18)25)13-1-4-21(20(27)8-13)30-12-16-11-28-5-6-29-16/h1-4,7-10,16,27H,5-6,11-12,24H2,(H2,25,26)/t16-/m1/s1
InChIKeyIPCMNXYVOXAKCO-MRXNPFEDSA-N
XLogP3.22
TPSA112.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol?
The IUPAC name of 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol (CID 129135660) is 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol.
What is the SMILES notation for 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol?
The canonical SMILES for 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol is Nc1ccc(-c2cc(-c3ccc(OC[C@H]4COCCO4)c(O)c3)cnc2N)c(F)c1.
What is the InChIKey of 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol?
The InChIKey is IPCMNXYVOXAKCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-19-9-15(24)2-3-17(19)18-7-14(10-26-22(18)25)13-1-4-21(20(27)8-13)30-12-16-11-28-5-6-29-16/h1-4,7-10,16,27H,5-6,11-12,24H2,(H2,25,26)/t16-/m1/s1.
What are the key properties of 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol?
5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol has a molecular weight of 411.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]phenol is sourced from PubChem (CID 129135660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).