tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate

C21H23BrFN7O2 — CID 87689979

IUPACtert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)cc(-c2ccncc2NCc2nc(Br)c(F)cc2N)n1
InChIInChI=1S/C21H23BrFN7O2/c1-11-27-15(8-18(28-11)30-20(31)32-21(2,3)4)12-5-6-25-9-16(12)26-10-17-14(24)7-13(23)19(22)29-17/h5-9,26H,10,24H2,1-4H3,(H,27,28,30,31)
InChIKeyCMURXJNKCFEKFQ-UHFFFAOYSA-N
MW504.36 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate

tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate (PubChem CID 87689979) has the molecular formula C21H23BrFN7O2 and a molecular weight of 504.36 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate
PubChem CID87689979
Molecular FormulaC21H23BrFN7O2
Molecular Weight504.36 g/mol
Exact Mass503.11
IUPAC Nametert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)cc(-c2ccncc2NCc2nc(Br)c(F)cc2N)n1
InChIInChI=1S/C21H23BrFN7O2/c1-11-27-15(8-18(28-11)30-20(31)32-21(2,3)4)12-5-6-25-9-16(12)26-10-17-14(24)7-13(23)19(22)29-17/h5-9,26H,10,24H2,1-4H3,(H,27,28,30,31)
InChIKeyCMURXJNKCFEKFQ-UHFFFAOYSA-N
XLogP4.68
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate (CID 87689979) is tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)cc(-c2ccncc2NCc2nc(Br)c(F)cc2N)n1.
What is the InChIKey of tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate?
The InChIKey is CMURXJNKCFEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN7O2/c1-11-27-15(8-18(28-11)30-20(31)32-21(2,3)4)12-5-6-25-9-16(12)26-10-17-14(24)7-13(23)19(22)29-17/h5-9,26H,10,24H2,1-4H3,(H,27,28,30,31).
What are the key properties of tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate?
tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate has a molecular weight of 504.36 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]-2-methylpyrimidin-4-yl]carbamate is sourced from PubChem (CID 87689979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).