2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine

C45H60Br2FN9O4 — CID 158192667

IUPAC2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine
SMILESCNc1ccnc(Br)c1.CNc1ccnc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)c1.COc1ccc(N)cc1OCCCN1CCCC1.Fc1ccnc(Br)c1
InChIInChI=1S/C20H28N4O2.C14H22N2O2.C6H7BrN2.C5H3BrFN/c1-21-16-8-9-22-20(15-16)23-17-6-7-18(25-2)19(14-17)26-13-5-12-24-10-3-4-11-24;1-17-13-6-5-12(15)11-14(13)18-10-4-9-16-7-2-3-8-16;1-8-5-2-3-9-6(7)4-5;6-5-3-4(7)1-2-8-5/h6-9,14-15H,3-5,10-13H2,1-2H3,(H2,21,22,23);5-6,11H,2-4,7-10,15H2,1H3;2-4H,1H3,(H,8,9);1-3H
InChIKeyFZYMTZNHZBHORL-UHFFFAOYSA-N
MW969.84 g/mol
LogP9.75
Rot. Bonds16

About 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine

2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine (PubChem CID 158192667) has the molecular formula C45H60Br2FN9O4 and a molecular weight of 969.84 g/mol. Its IUPAC name is 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine.

Molecular Properties

Compound Name2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine
PubChem CID158192667
Molecular FormulaC45H60Br2FN9O4
Molecular Weight969.84 g/mol
Exact Mass967.31
IUPAC Name2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine
SMILESCNc1ccnc(Br)c1.CNc1ccnc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)c1.COc1ccc(N)cc1OCCCN1CCCC1.Fc1ccnc(Br)c1
InChIInChI=1S/C20H28N4O2.C14H22N2O2.C6H7BrN2.C5H3BrFN/c1-21-16-8-9-22-20(15-16)23-17-6-7-18(25-2)19(14-17)26-13-5-12-24-10-3-4-11-24;1-17-13-6-5-12(15)11-14(13)18-10-4-9-16-7-2-3-8-16;1-8-5-2-3-9-6(7)4-5;6-5-3-4(7)1-2-8-5/h6-9,14-15H,3-5,10-13H2,1-2H3,(H2,21,22,23);5-6,11H,2-4,7-10,15H2,1H3;2-4H,1H3,(H,8,9);1-3H
InChIKeyFZYMTZNHZBHORL-UHFFFAOYSA-N
XLogP9.75
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.84
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine?
The IUPAC name of 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine (CID 158192667) is 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine.
What is the SMILES notation for 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine?
The canonical SMILES for 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine is CNc1ccnc(Br)c1.CNc1ccnc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)c1.COc1ccc(N)cc1OCCCN1CCCC1.Fc1ccnc(Br)c1.
What is the InChIKey of 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine?
The InChIKey is FZYMTZNHZBHORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.C14H22N2O2.C6H7BrN2.C5H3BrFN/c1-21-16-8-9-22-20(15-16)23-17-6-7-18(25-2)19(14-17)26-13-5-12-24-10-3-4-11-24;1-17-13-6-5-12(15)11-14(13)18-10-4-9-16-7-2-3-8-16;1-8-5-2-3-9-6(7)4-5;6-5-3-4(7)1-2-8-5/h6-9,14-15H,3-5,10-13H2,1-2H3,(H2,21,22,23);5-6,11H,2-4,7-10,15H2,1H3;2-4H,1H3,(H,8,9);1-3H.
What are the key properties of 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine?
2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine has a molecular weight of 969.84 g/mol, XLogP of 9.75, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoropyridine;2-bromo-N-methylpyridin-4-amine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;2-N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-4-N-methylpyridine-2,4-diamine is sourced from PubChem (CID 158192667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).