tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate

C21H21BrF3N7O2 — CID 87692630

IUPACtert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccncc2NCc2nc(Br)ccc2N)nc(C(F)(F)F)n1
InChIInChI=1S/C21H21BrF3N7O2/c1-20(2,3)34-19(33)32-17-8-13(30-18(31-17)21(23,24)25)11-6-7-27-9-14(11)28-10-15-12(26)4-5-16(22)29-15/h4-9,28H,10,26H2,1-3H3,(H,30,31,32,33)
InChIKeyWSSNFXCFPBBCNH-UHFFFAOYSA-N
MW540.34 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate

tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate (PubChem CID 87692630) has the molecular formula C21H21BrF3N7O2 and a molecular weight of 540.34 g/mol. Its IUPAC name is tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate
PubChem CID87692630
Molecular FormulaC21H21BrF3N7O2
Molecular Weight540.34 g/mol
Exact Mass539.09
IUPAC Nametert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2ccncc2NCc2nc(Br)ccc2N)nc(C(F)(F)F)n1
InChIInChI=1S/C21H21BrF3N7O2/c1-20(2,3)34-19(33)32-17-8-13(30-18(31-17)21(23,24)25)11-6-7-27-9-14(11)28-10-15-12(26)4-5-16(22)29-15/h4-9,28H,10,26H2,1-3H3,(H,30,31,32,33)
InChIKeyWSSNFXCFPBBCNH-UHFFFAOYSA-N
XLogP5.26
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.34
LogP ≤ 55.26
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-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate (CID 87692630) is tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2ccncc2NCc2nc(Br)ccc2N)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate?
The InChIKey is WSSNFXCFPBBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N7O2/c1-20(2,3)34-19(33)32-17-8-13(30-18(31-17)21(23,24)25)11-6-7-27-9-14(11)28-10-15-12(26)4-5-16(22)29-15/h4-9,28H,10,26H2,1-3H3,(H,30,31,32,33).
What are the key properties of tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate?
tert-butyl N-[6-[3-[(3-amino-6-bromo-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate has a molecular weight of 540.34 g/mol, XLogP of 5.26, 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-2-pyridinyl)methylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 87692630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).