[4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid

C17H15BrFN7O2 — CID 87689849

IUPAC[4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid
SMILESCc1cc(-c2ccncc2NCc2nc(Br)c(F)cc2N)nc(NC(=O)O)n1
InChIInChI=1S/C17H15BrFN7O2/c1-8-4-12(25-16(23-8)26-17(27)28)9-2-3-21-6-13(9)22-7-14-11(20)5-10(19)15(18)24-14/h2-6,22H,7,20H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyKHHWLGUHLOPZOK-UHFFFAOYSA-N
MW448.26 g/mol
LogP3.43
Rot. Bonds5

About [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid

[4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid (PubChem CID 87689849) has the molecular formula C17H15BrFN7O2 and a molecular weight of 448.26 g/mol. Its IUPAC name is [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid
PubChem CID87689849
Molecular FormulaC17H15BrFN7O2
Molecular Weight448.26 g/mol
Exact Mass447.05
IUPAC Name[4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid
SMILESCc1cc(-c2ccncc2NCc2nc(Br)c(F)cc2N)nc(NC(=O)O)n1
InChIInChI=1S/C17H15BrFN7O2/c1-8-4-12(25-16(23-8)26-17(27)28)9-2-3-21-6-13(9)22-7-14-11(20)5-10(19)15(18)24-14/h2-6,22H,7,20H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyKHHWLGUHLOPZOK-UHFFFAOYSA-N
XLogP3.43
TPSA138.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid?
The IUPAC name of [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid (CID 87689849) is [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid.
What is the SMILES notation for [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid?
The canonical SMILES for [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid is Cc1cc(-c2ccncc2NCc2nc(Br)c(F)cc2N)nc(NC(=O)O)n1.
What is the InChIKey of [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid?
The InChIKey is KHHWLGUHLOPZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN7O2/c1-8-4-12(25-16(23-8)26-17(27)28)9-2-3-21-6-13(9)22-7-14-11(20)5-10(19)15(18)24-14/h2-6,22H,7,20H2,1H3,(H,27,28)(H,23,25,26).
What are the key properties of [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid?
[4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid has a molecular weight of 448.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-6-methylpyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 87689849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).