2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C37H34Br2F2N6 — CID 87428625

IUPAC2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(C2=CCCCC2)cnc1C1=CCCCC1.Nc1cc(Br)cnc1Br
InChIInChI=1S/C32H30F2N4.C5H4Br2N2/c1-20-30(26-14-8-9-15-35-26)37-27-18-24(33)17-25(34)29(27)31(20)38-28-16-23(21-10-4-2-5-11-21)19-36-32(28)22-12-6-3-7-13-22;6-3-1-4(8)5(7)9-2-3/h8-10,12,14-19H,2-7,11,13H2,1H3,(H,37,38);1-2H,8H2
InChIKeyRHQKQTNMYLRPJF-UHFFFAOYSA-N
MW760.53 g/mol
LogP11.13
Rot. Bonds5

About 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 87428625) has the molecular formula C37H34Br2F2N6 and a molecular weight of 760.53 g/mol. Its IUPAC name is 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID87428625
Molecular FormulaC37H34Br2F2N6
Molecular Weight760.53 g/mol
Exact Mass758.12
IUPAC Name2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(C2=CCCCC2)cnc1C1=CCCCC1.Nc1cc(Br)cnc1Br
InChIInChI=1S/C32H30F2N4.C5H4Br2N2/c1-20-30(26-14-8-9-15-35-26)37-27-18-24(33)17-25(34)29(27)31(20)38-28-16-23(21-10-4-2-5-11-21)19-36-32(28)22-12-6-3-7-13-22;6-3-1-4(8)5(7)9-2-3/h8-10,12,14-19H,2-7,11,13H2,1H3,(H,37,38);1-2H,8H2
InChIKeyRHQKQTNMYLRPJF-UHFFFAOYSA-N
XLogP11.13
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.53
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 87428625) is 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(C2=CCCCC2)cnc1C1=CCCCC1.Nc1cc(Br)cnc1Br.
What is the InChIKey of 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is RHQKQTNMYLRPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4.C5H4Br2N2/c1-20-30(26-14-8-9-15-35-26)37-27-18-24(33)17-25(34)29(27)31(20)38-28-16-23(21-10-4-2-5-11-21)19-36-32(28)22-12-6-3-7-13-22;6-3-1-4(8)5(7)9-2-3/h8-10,12,14-19H,2-7,11,13H2,1H3,(H,37,38);1-2H,8H2.
What are the key properties of 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 760.53 g/mol, XLogP of 11.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromopyridin-3-amine;N-[2,5-di(cyclohexen-1-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 87428625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).